octanal

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1971) of reports.

H226 (93.3%): Flammable liquid and vapor [Warning Flammable liquids]

H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (97.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H411 (77.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

H412 (19.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1971 reports by companies from 23 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 1 of 1971 reports by companies.

There are 22 notifications provided by 1970 of 1971 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

H315: Causes skin irritation [Warning Skin corrosion/irritation]

H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]

H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Call for medical aid.

INHALATION: Remove victim to fresh air; give oxygen if breathing is difficult.

EYES: Irrigate immediately for 15 min. with water, lifting lids occasionally.

SKIN: Flush with water; wash with soap and water. (USCG, 1999)

General First Aid:

· Call 911 or emergency medical service.

· Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination.

· Move victim to fresh air if it can be done safely.

· Administer oxygen if breathing is difficult.

· If victim is not breathing:

-- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance.

-- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped with a one-way valve or other device).

-- If no pulse detected or no respiratory medical device available, provide continuous compressions. Conduct a pulse check every two minutes or monitor for any signs of spontaneous respirations.

· Remove and isolate contaminated clothing and shoes.

· For minor skin contact, avoid spreading material on unaffected skin.

· In case of contact with substance, remove immediately by flushing skin or eyes with running water for at least 20 minutes.

· For severe burns, immediate medical attention is required.

· Effects of exposure (inhalation, ingestion, or skin contact) to substance may be delayed.

· Keep victim calm and warm.

· Keep victim under observation.

· For further assistance, contact your local Poison Control Center.

· Note: Basic Life Support (BLS) and Advanced Life Support (ALS) should be done by trained professionals.

Specific First Aid:

· Wash skin with soap and water.

· In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin.

In Canada, an Emergency Response Assistance Plan (ERAP) may be required for this product. Please consult the shipping paper and/or the "ERAP" section.

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.

SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane (UN1261) or nitroethane (UN2842).

LARGE FIRE: Water spray, fog or alcohol-resistant foam. Avoid aiming straight or solid streams directly onto the product. If it can be done safely, move undamaged containers away from the area around the fire.

FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)

Suitable extinguishing media: Dry powder, dry sand. Unsuitable extinguishing media: Do NOT use water jet.

Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.

To fight fire, use foam, carbon dioxide, dry chemical.

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· Keep unauthorized personnel away.

· Stay upwind, uphill and/or upstream.

· Ventilate closed spaces before entering, but only if properly trained and equipped.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

· All equipment used when handling the product must be grounded.

· Do not touch or walk through spilled material.

· Stop leak if you can do it without risk.

· Prevent entry into waterways, sewers, basements or confined areas.

· A vapor-suppressing foam may be used to reduce vapors.

· Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers.

· Use clean, non-sparking tools to collect absorbed material.

Large Spill

· Dike far ahead of liquid spill for later disposal.

· Water spray may reduce vapor, but may not prevent ignition in closed spaces.

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.

LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).

FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Immediate precautionary measure

· Isolate spill or leak area for at least 50 meters (150 feet) in all directions.

· Consider initial downwind evacuation for at least 300 meters (1000 feet).

· If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas. Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Methods and materials for containment and cleaning up: Contain spillage, and then collect with non-combustible absorbent material, (e.g. sand, earth, diatomaceous earth, vermiculite) and place in container for disposal according to local/national regulations.

SRP: Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.

Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as this material is highly flammable. Contact a licensed professional waste disposal service to dispose of this material. Contaminated packaging: Dispose of as unused product.

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas. Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

Precautions for safe handling: Avoid contact with skin and eyes. Avoid inhalation of vapor or mist. Keep away from sources of ignition - No smoking. Take measures to prevent the build up of electrostatic charge.

Appropriate engineering controls: Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.

SRP: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material.

LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)

Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Storage class (TRGS 510): 3: Flammable liquids

· Wear positive pressure self-contained breathing apparatus (SCBA).

· Structural firefighters' protective clothing provides thermal protection but only limited chemical protection.

17 [mg/m3]

190 [mg/m3]

1100 [mg/m3]

CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.

Small Fire

· Dry chemical, CO2, water spray or alcohol-resistant foam.

· Do not use dry chemical extinguishers to control fires involving nitromethane (UN1261) or nitroethane (UN2842).

Large Fire

· Water spray, fog or alcohol-resistant foam.

· Avoid aiming straight or solid streams directly onto the product.

· If it can be done safely, move undamaged containers away from the area around the fire.

Fire Involving Tanks, Rail Tank Cars or Highway Tanks

· Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles.

· Cool containers with flooding quantities of water until well after fire is out.

· Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank.

· ALWAYS stay away from tanks in direct contact with flames.

· For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn.

Residues of 1-octanal are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. Use: Odor masking agent. Limit: Not more than 0.2% of the pesticide formulation.

Residues of 1-octanal are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to animals. Use: Odor masking agent. Limit: Not more than 0.2% of the pesticide formulation.

Residues of the following chemical substances are exempted from the requirement of a tolerance when used in accordance with good manufacturing practice as ingredients in an antimicrobial pesticide formulation, provided that the substance is applied on a semi-permanent or permanent food-contact surface (other than being applied on food packaging) with adequate draining before contact with food. (a) The following chemical substances when used as ingredients in an antimicrobial pesticide formulation may be applied to: Food-contact surfaces in public eating places, dairy-processing equipment, and food-processing equipment and utensils. Octanal is included on this list. Limits: When ready for use, the end-use concentration is not to exceed 100 ppm.

Rubber gloves; safety goggles or face shield. (USCG, 1999)

Eye/face protection: Face shield and safety glasses. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166 (EU).

Handle with gloves.

Body Protection: Impervious clothing. Flame retardant antistatic protective clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace.

Respiratory protection: Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with multipurpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

N-octylaldehyde is a colorless liquids with a strong fruity odor. Less dense than water and insoluble in water. Flash points 125 °F. Used in making perfumes and flavorings.

Colorless liquid with a fruity odor; [Hawley]

colourless to light yellow liquid/fatty-orange odour

Colorless liquid

Colorless to light yellow liquid

Strong, fruity odor

Fatty, citrus, honey odor on dilution

Pungent odor; citrus-like on dilution

Taste characteristics at 25 ppm: aldehyde, green with a peely citrus orange note

163.4 °C @760 [mm Hg]

Liquid Molar Volume = 0.15704 cu m/kmol; IG Heat of Formation = -2.8464X10+8 J/kmol; Heat of Fusion at Melting Point = 2.613X10+7 J/kmol

125 °F (USCG, 1999)

125 °F (52 °C)

In water, 5.6X10+2 mg/L at 25 °C

In water, <0.01 wt% at 20 °C

Slightly soluble in water

Miscible with alcohol, ether

For more Solubility (Complete) data for Octylaldehyde (7 total), please visit the HSDB record page.

0.56 mg/mL

soluble in alcohol, most fixed oils, propylene glycol; insoluble in glycerol

1ml in 2ml of 70% alcohol (in ethanol)

0.82 to 0.83 (USCG, 1999)

0.8211 g/cu cm at 20 °C

Density: 0.820-0.830

0.810-0.830

0.821 @ 20°C

1.18 [mmHg]

0.6 mm Hg at 20 °C

1.18 [mm Hg] @25 °C

log Kow = 3.5 at pH 6.9 (by HPLC)

Henry's Law constant = 5.14X10-4 atm-cu m/mole at 25 °C

Stable under recommended storage conditions.

Hazardous decomposition products formed under fire conditions: Carbon oxides

MAX ABSORPTION (HEXANE): 295 NM (LOG E= 1.11); INDEX OF REFRACTION: 1.4217 @ 20 °C/D

Index of refraction: 1.4217 at 20 °C/D

Index of refraction: 1.418-1.425

1.417-1.425

Apparent partition coefficients (K*, in M/atm) of 15 carbonyl compounds including octylaldehyde between water and air were determined as a function of temperature, salinity, and pH. Values for K* decreased with increasing carbon number of alkanals; eg, at 25 °C apparent partition coefficients between air and seawater range from 3710 for formaldehyde and 13.1 for acetaldehyde to 0.181 for decanal. log K* was found-to be highly temperature dependent, varying linearly with l/T for all compounds studied. The salinity effect on K* increases with increasing molecular weight; K* (seawater)/K*(freshwater) ratios range from close to 1 for formaldehyde and acetaldehyde to less than 0.3 for nonanal and decanal. The effect of pH in the range of 4-8 on K* as found to be negligible.

Boiling point

Chemical shift

Flammable. Insoluble in water.

Aldehydes

N-OCTYLALDEHYDE is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation.

Incompatible materials: Strong oxidizing agents, strong reducing agents, strong bases.

Can react with oxidizing materials.

IDENTIFICATION AND USE: Octylaldehyde (Octanal) is a colorless liquid. It is employed in the perfume industry for the preparation of synthetic citrus oils and for the synthesis of alpha-hexylcinnamaldehyde. HUMAN STUDIES: In vitro in human A549 cells octanal affects the expression of several chemokines and inflammatory cytokines and increases the levels of interleukin 6 (IL-6) and IL-8 released. Microarray analysis identified 15 miRNAs that were differentially expressed in octanal-exposed A549 human alveolar cells. ANIMAL STUDIES: It induced a significant decrease in the number of live pups in rats but only at a dose which causes maternal toxicity. Octanal was tested in Salmonella typhimurium TA98, TA100, TA1535 and TA1537 with and without metabolic activation. No cytotoxic or genotoxic effects were observed. ECOTOXICITY STUDIES: A membrane damage mechanism involving membrane peroxidation might contribute to the antifungal activity of octanal against P. digitatum spores. Aflatoxin production by the fungus Aspergillus parasiticus was stimulated by octanal.

LD50 Rabbit dermal 6350 mg/kg

LD50 Rat oral 5630 mg/kg

The effects of 16 aliphatic aldehydes with 3-10 carbons on the growth and patulin production of Penicillium expansum were examined. When P. expansum spores were inoculated into apple juice broth, some alkenals, including 2-propenal, (E)-2-butenal, (E)-2-pentenal, and (E)-2-hexenal, inhibited fungal growth and patulin production. Their minimal inhibitory concentrations were 5, 50, 80, and 80 ug/mL respectively. Vital staining indicated that these alkenals killed mycelia within 4 hr. Treatment of the spores with these aldehydes also resulted in rapid loss of germination ability, within 0.5-2 d. On the other hand, aliphatic aldehydes with 8-10 carbons significantly enhanced patulin production without affecting fungal growth: 300 ug/mL of octanal and 100 ug/mL of (E)-2-octenal increased the patulin concentrations in the culture broth by as much as 8.6- and 7.8-fold as compared to that of the control culture respectively. The expression of the genes involved in patulin biosynthesis in P. expansum was investigated in mycelia cultured in apple juice broth containing 300 ug/mL of octanal for 3.5, 5, and 7 d. Transcription of the msas gene, encoding 6-methylsalicylic acid synthase, which catalyzed the first step in the patulin biosynthetic pathway was remarkably high in the 3.5-d and 5-d-old cultures as compared with the control. However, octanal did not any increase the transcription of the msas in the 7-d-old culture or that of the other two genes, IDH and the peab1, in culture. Thus the enhanced patulin accumulation with supplementation with these aldehydes is attributable to the increased amount of the msas transcript.

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Aldehydes and Related Compounds/

Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Aggressive airway management may be necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Anticipate seizures and treat if necessary ... . Monitor for shock and treat if necessary ... . Monitor for pulmonary edema and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Aldehydes and Related Compounds/

Advanced treatment: Consider Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Intubation should be considered at the first sign of upper airway obstruction caused by edema. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) or lorazepam (Ativan) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Aldehydes and Related Compounds/

/ALTERNATIVE and IN VITRO TESTS/ ... In this study, we aimed to identify octanal (OC)-sensitive miRNAs and to characterize the relationships between miRNAs and expression of candidate genes involved in OC-induced toxicity. Microarray analysis identified 15 miRNAs that were differentially expressed in OC-exposed A549 human alveolar cells. Integrated analyses of miRNA and mRNA expression profiles identified significant miRNA-mRNA anti-correlations. GO analysis of 101 putative target genes showed that the biological category 'MAPK signaling pathway' was prominently annotated. Moreover, we detected increased phosphorylation of p38 MAPK in the OC-exposed group. By integrating the transcriptome and microRNAome, we provide evidence that OC can affect MAPK-induced toxicity signaling. Therefore, this study demonstrates the added value of an integrated miRNA-mRNA approach for identifying molecular events induced by environmental pollutants in an in vitro human model.

/ALTERNATIVE and IN VITRO TESTS/ Inhalation is an important route of aldehyde exposure, and lung is one of the main targets of aldehyde toxicity. Octanal is distributed ubiquitously in the environment and is a component of indoor air pollutants. We investigated whether octanal exposure enhances the inflammatory response in the human respiratory system by increasing the expression and release of cytokines and chemokines. The effect of octanal in transcriptomic modulation was assessed in the human alveolar epithelial cell line A549 using oligonucleotide arrays. We identified a set of genes differentially expressed upon octanal exposure that may be useful for monitoring octanal pulmonary toxicity. These genes were classified according to the Gene Ontology functional category and Kyoto Encyclopedia of Genes and Genomes analysis to explore the biological processes related to octanal-induced pulmonary toxicity. The results show that octanal affects the expression of several chemokines and inflammatory cytokines and increases the levels of interleukin 6 (IL-6) and IL-8 released. In conclusion, octanal exposure modulates the expression of cytokines and chemokines important in the development of lung injury and disease. This suggests that inflammation contributes to octanal-induced lung damage and that the inflammatory genes expressed should be studied in detail, thereby laying the groundwork for future biomonitoring studies.

/LABORATORY ANIMALS: Acute Exposure/ Rats were nose exposed to an atmosphere containing 11.4 ppm of (11)C-octanal for 2 min. Inhaled octanal was absorbed from the lungs in a biphasic manner and the greatest concentration of octanal occurred in most tissues at 5 min. Tissue activities calculated on the basis of the administered dose and on the radiolabel retained until the animal was killed indicated a redistribution of the radiolabel as metabolic products after 20 min. The labeled carbon was eliminated in a biphasic manner as (11)CO2, which accounted for essentially all of the activity lost by the exposed rats.

/GENOTOXICITY/ Ames assay; Metabolic activation: S9 mix from Aroclor 1254 or methylcholanthrene-induced rats. Test material was dissolved in ethanol. /Salmonella typhimurium TA98, Salmonella typhimurium TA100, Salmonella typhimurium TA1535 and Salmonella typhimurium TA1537 were tested with and without metabolic activation. No cytotoxic or genotoxic effects were observed./

/ALTERNATIVE and IN VITRO TESTS/ Expression studies have shown that the rat I7 olfactory receptor (OR-I7) responds preferentially to the aldehyde n-octanal. We wished to predict which residues in OR-I7 bind octanal and how the biophysical properties of these residues determine the receptor's odor selectivity. Building on our previous work on aldehyde interactions in olfactory receptors, we constructed a molecular model of OR-I7 based on the 7.5 A resolution three-dimensional map of rhodopsin. Octanal was automatically docked in the model. The results predicted an odor-binding pocket approximately 10 A from the extracellular surface, in a location similar to the epinephrine-binding pocket of the beta-adrenergic receptor and the odor-binding pocket of a previous olfactory receptor model. A lysine on TM4 and an aspartate on TM5 interacted with the aldehyde moiety of octanal. Hydrophobic residues formed Van der Waals contacts with the hydrocarbon portion of octanal. We docked related odor compounds and found that the predicted affinities compared favorably with experimental results. We also tested a number of amino acid substitutions in order to predict their effects on octanal affinity and provide leads for future experimental work.

EPA has released the Interactive Chemical Safety for Sustainability (iCSS) Dashboard. The iCSS Dashboard provides an interactive tool to explore rapid, automated (or in vitro high-throughput) chemical screening data generated by the Toxicity Forecaster (ToxCast) project and the federal Toxicity Testing in the 21st century (Tox21) collaboration. /The title compound was tested by ToxCast and/or Tox21 assays/[USEPA; ICSS Dashboard Application; Available from, as of February 4, 2019: http://actor.epa.gov/dashboard/]

LC50; Species: Alburnus alburnus (Bleak) wild caught; Conditions: saltwater, static; Concentration: 16 mg/L for 96 hr (95% confidence interval: 15-17 mg/L) /data for metabolic precursor, 1-octanol dissolved in water and acetone/

LC50; Species: Pimephales promelas (Fathead minnow) juvenile 26-34 days old; Conditions: freshwater, flow through; Concentration: 13.5 mg/L for 96 hr /data for metabolic precursor, 1-octanol/

LC50; Species: Nitocra spinipes (Harpacticoid) 3-6 wk old; Conditions: saltwater, static; Concentration: 58 mg/L for 96 hr (95% confidence interval: 53-64 mg/L) /data for metabolic precursor, 1-octanol dissolved in acetone/water/

Octylaldehyde's production and use as a flavoring ingredient, in perfumery, in artificial citrus oils, and for the synthesis of alpha-hexylcinnamaldehyde may result in its release to the environment through various waste streams. Octylaldehyde occurs in several citrus oils, such as orange oil and has been detected in the essential oils of sweet orange, bitter orange, mandarin, tangerine, grapefruit, Mexican lime, lemon, Taiwan citronella, rose, lemongrass, Pinus sabiniana, P. jefferyi, Xanthoxylum rhesta, lime petigrain, clary sage, and lavandin. If released to air, a vapor pressure of 0.6 mm Hg at 20 °C indicates octylaldehyde will exist solely as a vapor in the atmosphere. Vapor-phase octylaldehyde will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 12 hours. Octylaldehyde does not contain chromophores that absorb at wavelengths >290 nm and, therefore, is not expected to be susceptible to direct photolysis by sunlight. If released to soil, octylaldehyde is expected to have moderate mobility based upon an estimated Koc of 290. Volatilization from moist soil surfaces is expected to be an important fate process based upon a Henry's Law constant of 5.14X10-4 atm-cu m/mole. Octylaldehyde has a vapor pressure of 0.6 mm Hg and exists as a liquid under environmental conditions; therefore, octylaldehyde may volatilize from dry soil. Utilizing the Zahn-Wellens test, 77% degradation was reached using an activated sludge inoculum after 28 days indicates this compound is expected to biodegrade under certain environmental conditions in soil and water. If released into water, octylaldehyde may adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is expected to be an important fate process based upon this compound's Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 5 hours and 5 days, respectively. An estimated BCF of 60 suggests the potential for bioconcentration in aquatic organisms is moderate. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions (pH 5 to 9). Occupational exposure to octylaldehyde may occur through inhalation and dermal contact with this compound at workplaces where octylaldehyde is produced or used. Monitoring data and use information indicate that the general population may be exposed to octylaldehyde via inhalation of ambient air, ingestion of food and drinking water, and dermal contact with this compound or other products containing octylaldehyde. (SRC)

Octylaldehyde occurs in several citrus oils, such as orange oil(1). Octylaldehyde has been detected in the essential oils of sweet orange, bitter orange, mandarin, tangerine, grapefruit, Mexican lime, lemon, Taiwan citronella, rose, lemongrass, Pinus sabiniana, P. jefferyi, Xanthoxylum rhesta, lime petigrain, clary sage, and lavandin(2).

Octylaldehyde is listed as a component of oils from navel oranges, Valencia oranges, midseason oranges, tangerines and white grapefruits(1), in kiwi fruit flowers(2) and cassava(3). Octylaldehyde was detected in Cyperus esculentus L.(4), in the emissions of many tree species(5,6) from rape during the blooming season(7) and in musty sorghum(8).

Octylaldehyde's production and use as a flavoring ingredient (1), in perfumery(2,3), in artificial citrus oils(3), and for the synthesis of alpha-hexylcinnamaldehyde(4) may result in its release to the environment through various waste streams(SRC).

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 290(SRC), determined from a log Kow of 3.5(2) and a regression-derived equation(3), indicates that octylaldehyde is expected to have moderate mobility in soil(SRC). Volatilization of octylaldehyde from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 5.14X10-4 atm-cu m/mole(4). Octylaldehyde has a vapor pressure of 0.6 mm Hg(2) and exists as a liquid under environmental conditions; therefore, octylaldehyde may volatilize from dry soil. Utilizing the Zahn-Wellens test, 77% degradation was reached using an activated sludge inoculum after 28 days(5) which indicates this compound is expected to biodegrade under certain environmental conditions in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 290(SRC), determined from a log Kow of 3.5(2) and a regression-derived equation(3), indicates that octylaldehyde may adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon a estimated Henry's Law constant of 5.14X10-4 atm-cu m/mole(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 5 hours and 5 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 60(SRC), from its log Kow(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Utilizing the Zahn-Wellens test, 77% degradation was reached using an activated sludge inoculum after 28 days(7) which indicates this compound is expected to biodegrade under certain environmental conditions in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), octylaldehyde, which has a vapor pressure of 0.6 mm Hg at 20 °C(2), will exist solely in the vapor phase in the ambient atmosphere. Vapor-phase octylaldehyde is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 12 hours(SRC), calculated from its rate constant of 3.2X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Octylaldehyde does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

AEROBIC: Octylaldehyde reached 46% degradation by CO2 evolution in 28 days using a domestic sewage mixed microbial inoculum at 26.7 mg/L in the OECD 310 test and was considered not readily biodegradable(1). Octylaldehyde reached 77% degradation by O2 consumption in 28 days using a domestic activated sludge inoculum in the OECD 302C test and was considered inherently biodegradable(1). Activated sludges obtained from the Columbus and Hilliard, Ohio municipal treatment plants were able to oxidize octylaldehyde; Columbus sludge, acclimated to octylaldehyde, had an oxygen uptake of approximately 10 mg/L over 18 hours. By 24 hours, however, this culture had an oxygen uptake of over 100 mg/L indicating that further acclimation was occurring. Hilliard sludge samples rapidly utilized octylaldehyde with oxygen uptake values of over 100 mg/L within the first 6 hours of incubation(2); therefore, this compound is expected to biodegrade under certain environmental conditions(SRC).

The rate constant for the vapor-phase reaction of octylaldehyde with photochemically-produced hydroxyl radicals has been estimated as 3.2X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 12 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Octylaldehyde is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). Octylaldehyde does not contain chromophores that absorb at wavelengths >290 nm(2) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

An estimated BCF of 60 was calculated in fish for octylaldehyde(SRC), using a log Kow of 3.5(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).

The Koc of octylaldehyde is estimated as 290(SRC), using a log Kow of 3.5(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that octylaldehyde is expected to have moderate mobility in soil(SRC).

The Henry's Law constant for octylaldehyde is 5.14X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that octylaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Octylaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Octylaldehyde has a vapor pressure of 0.6 mm Hg(3) and exists as a liquid under environmental conditions; therefore, octylaldehyde may volatilize from dry soil(SRC).

GROUNDWATER: Water quality data compiled from the Retrieval (STORET) Data Warehouse reports groundwater monitoring data for octylaldehyde. Octylaldehyde was detected in 3 of 3 routine samples collected at the Palermo Wellfield Superfund Site on October 10, 2016 at depths of 53.5, 69.5 and 88.5 ft at concentrations of 1.19, 1.69 and 7.16 ug/L(1).

DRINKING WATER: Octylaldehyde was detected in samples collected from 7 different treatment steps of a drinking water treatment plant at concentrations of 0.46, 0.60, 0.44, 0.30, 0.42, 0.41 and 0.49 at the raw water, post-ozonation, coagulation/flocculation, sand filtration, main ozonation, granular activated carbon filter step and final chlorination step in the plant, receptively(1). Octylaldehyde was identified as an ozone disinfection by-product in drinking water samples from a pilot plant in Jefferson Parish, LA which uses Mississippi River as the raw water source; samples were collected following 4 rounds of ozonation treatment performed in January, 1994, August 1994, May 1995, and September 1996(2). Octylaldehyde was not detected when using ozone, ozone with bromide, chloramination, chloramination with bromide, chlorine dioxide, chlorine dioxide with bromide, chlorine, and chlorine with bromide treatments; it was suggested that the bromine consumes some of the disinfectants and results in a small reduction in oxidizing power(3).

SURFACE WATER: Octylaldehyde was measured in surface water from the Los Angeles Aqueduct; raw water contained 47 ng/L, post ozonation (ozone at 1 mg/L) water contained 214 ng/L, and finished water contained 209 ng/L octylaldehyde(1). The Southern California State Project Water, which sampled both finished and raw water, did not report measurable concentrations of octylaldehyde(1). Water samples taken from the Glatt River, Switzerland, contained octylaldehyde at unreported concentrations(2).

SEAWATER: Octylaldehyde was detected in coastal surface waters offshore from Peru, possibly from biogenic sources(1). Octylaldehyde was detected in seawater from a nearshore region in Vineyard Sound, MA at a mean concentration of 12 ng/L (range = 3.6-42 ng/L)(2). Seawater from Vineyard Sound, MA was monitored from December through March; concentrations of octylaldehyde increased through January from 5 ng/kg to a maximum of 145 ng/kg in late February(3). Octylaldehyde was measured in coastal waters of the Gulf of Mexico (near the mouth of the Mississippi River) from 2-15 ng/kg(4).

Octylaldehyde was identified, not quantified, in rush hour traffic air samples taken at the Oakland-San Francisco Bay Bridge toll plaza April 23, 2001, 5-7PM, April 24, 2001, 6-10AM, and 3-7PM(1). Octylaldehyde was emitted in the exhaust gases from a diesel engine at unreported concentrations(2). Octylaldehyde was measured in the emissions of medium duty diesel trucks at a rate of 3,100 ug/km in the gas phase(3). Octylaldehyde was measured in the emissions of gasoline powered motor vehicles at a rate of 190 ug/km and 2,600 ug/km for catalyst equipped engines and non-catalyst equipped engines(4).

URBAN/SUBURBAN: Air samples were collected in Milan in Feb, Rome in Sept, and Taranto in Aug 1991, located in northern, central, and southern Italy, respectively. Concentrations of octylaldehyde were 0.36-0.40, 0.13-1.14, and 0.46-1.05 ppbv in Milan, Rome, and Taranto, respectively(1). Seven suburban air samples taken Aug 1991 from the town of Montelibretti, Italy, contained octylaldehyde at concentrations of 0.14-0.89 ppbv(1). Octylaldehyde was detected in ambient air in The Netherlands at a mean concentration of 0.05 ppb with a maximum of 0.50 ppb(2). Octylaldehyde was not detected in samples taken at the top of an 11-story building on the campus of Hong Kong University Science and Technology, Kowloon, Hong Kong(3). Octylaldehyde was detected at an avg of 0.32 ppb in 12 of 13 Helsinki samples tested May to Sep 1997(4).

INDOOR AIR: Octylaldehyde was detected in residential, indoor air at concentrations ranging from not detected to 22 ug/cu m(1). 46% of indoor air samples taken from residential housing contained octylaldehyde at an avg concentration of 4.63 ug/cu m(2). Indoor air sampled from new or recently renovated buildings contained octylaldehyde at 287 ug/cu m(3). Octylaldehyde was found at 1.4-3.6 ppb in new manufactured and at 1.4-7.2 ppb in site-built houses(4). Octylaldehyde was found in 15 of 15 indoor residences at an avg concentration of 0.95 ppb and 9 of 9 work places at an avg concentration of 0.61 ppb in Helsinki, Finland samples tested May to September 1997(5). Octylaldehyde was detected not quantified inside the vehicles of 50 late shift patrol cars sampled from August 13 to October 11, 2001(6).

RURAL/REMOTE: Two rural sites in Italy, Monti Cimini Forest and Lido di Ostia had octylaldehyde concentrations of 0.91-1.83 ppbv from 11 samples taken Aug 1990, and 0.57-2.32 ppbv from 4 samples taken Feb 1992, respectively(1). Four air samples collected from a large forest area near Storkow, East Germany, July 1991, contained octylaldehyde at concentrations of 0.13-0.81 ppbv(1). Outdoor air from the Kanawha Valley, West Virginia contained octylaldehyde from trace amounts to 1,044 ng/cu m(2). Air samples from a rural forested site in the Sierra Nevada Mountains, California, contained octylaldehyde at unreported concentrations(3). Octylaldehyde was detected, not quantified in air samples taken from the Southern Black Forest, Germany(4).

SOURCE DOMINATED: Octylaldehyde was detected in kitchen exhaust at concentrations of 1.09-4.32 ppbv(1). Octylaldehyde was measured in the emissions accumulated in the headspace of a sealed vessel over 7 days of storage of carbonized refuse-derived fuel at concentrations of 1480 ug/kg(2).

Octylaldehyde has been reported in foods and beverages including, apple, apricot, many berries, guava, grapes, melon, papaya, celery, peas, potato, tomato, ginger, spearmint oil, hop oil, beer, rum, cider, white wine, cocoa, tea, roasted filberts and peanuts, pecans, oats, coconut products, soybean, avocado, passion fruit, starfruit, beans, mushroom, trassi, macadamia nut, sesame seed, mango, cauliflower, tamarind, loquat, angelica root oil and mastic gum oil(1).

Octylaldehyde was detected in peanut oil, heated to 200 °C, at unreported concentrations(1). Commercial rice cakes were found to contain 800-960 ppb of octylaldehyde(2). Octylaldehyde was identified in gari and farine, both products of cassava(3), in Beaufort cheese(4), roasted filberts(5), heated corn oil(6), kiwi fruit flowers(7), in both commercial and concentrated aqueous orange essences(8). Bisbee Delicious apples from Washington state emitted increasing concentrations of octylaldehyde through the end of August (to 1671.9 pL/kg-hr) but concentrations decreased in apples harvested after this point (to 32.4-141.9 pL/kg-hr)(9). Octylaldehyde was detected in raw and roasted earth almonds (Cyperus esculentus L.)(10). Octylaldehyde was detected in the emissions from heated rapeseed oil(11).Commercial samples of California navel orange, Florida Valencia orange, midseason orange, tangerine, and white grapefruit cold-pressed oils contained 0.161, 0.449, 0.358, 0.371, 0.493 wt% octylaldehyde, respectively(12). Octylaldehyde was detected in whole and ground musty sorghum with direct helium-purge method and with supercritical fluid extraction method(13).

Octylaldehyde was identified as a volatile component of raw beef(1) and in scrambled eggs(2) at unreported concentrations. Octylaldehyde was measured at 999 ng/g and 1080 ng/g in big eyed herring paste and hair tail viscera paste, and was not detected in anchovy paste or shrimp paste(3). Octylaldehyde was detected in full fat and reduced fat frankfurters(4), Italian-type dry-cured ham(5), and as an odorant in cooked mussels (Mytilus edulis)(6). Octylaldehyde was released from charbroiling meat at 146,000 ug/kg of cooked meat(7). Aroma concentrates of uncured beef and chicken contained 0.69 mg/kg and 5.08 mg/kg octylaldehyde, respectively(8). Octylaldehyde was isolated as a volatile component of duck meat at 9.3 ppb, duck fat at 13.64 ppb, Cantonese style roasted duck at 9.66 ppb and Cantonese style roasted duck gravy at 38.08 ppb(9).

LC50; Species: Alburnus alburnus (Bleak) wild caught; Conditions: saltwater, static; Concentration: 16 mg/L for 96 hr (95% confidence interval: 15-17 mg/L) /data for metabolic precursor, 1-octanol dissolved in water and acetone/

LC50; Species: Pimephales promelas (Fathead minnow) juvenile 26-34 days old; Conditions: freshwater, flow through; Concentration: 13.5 mg/L for 96 hr /data for metabolic precursor, 1-octanol/

LC50; Species: Nitocra spinipes (Harpacticoid) 3-6 wk old; Conditions: saltwater, static; Concentration: 58 mg/L for 96 hr (95% confidence interval: 53-64 mg/L) /data for metabolic precursor, 1-octanol dissolved in acetone/water/

Octylaldehyde's production and use as a flavoring ingredient, in perfumery, in artificial citrus oils, and for the synthesis of alpha-hexylcinnamaldehyde may result in its release to the environment through various waste streams. Octylaldehyde occurs in several citrus oils, such as orange oil and has been detected in the essential oils of sweet orange, bitter orange, mandarin, tangerine, grapefruit, Mexican lime, lemon, Taiwan citronella, rose, lemongrass, Pinus sabiniana, P. jefferyi, Xanthoxylum rhesta, lime petigrain, clary sage, and lavandin. If released to air, a vapor pressure of 0.6 mm Hg at 20 °C indicates octylaldehyde will exist solely as a vapor in the atmosphere. Vapor-phase octylaldehyde will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 12 hours. Octylaldehyde does not contain chromophores that absorb at wavelengths >290 nm and, therefore, is not expected to be susceptible to direct photolysis by sunlight. If released to soil, octylaldehyde is expected to have moderate mobility based upon an estimated Koc of 290. Volatilization from moist soil surfaces is expected to be an important fate process based upon a Henry's Law constant of 5.14X10-4 atm-cu m/mole. Octylaldehyde has a vapor pressure of 0.6 mm Hg and exists as a liquid under environmental conditions; therefore, octylaldehyde may volatilize from dry soil. Utilizing the Zahn-Wellens test, 77% degradation was reached using an activated sludge inoculum after 28 days indicates this compound is expected to biodegrade under certain environmental conditions in soil and water. If released into water, octylaldehyde may adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is expected to be an important fate process based upon this compound's Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 5 hours and 5 days, respectively. An estimated BCF of 60 suggests the potential for bioconcentration in aquatic organisms is moderate. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions (pH 5 to 9). Occupational exposure to octylaldehyde may occur through inhalation and dermal contact with this compound at workplaces where octylaldehyde is produced or used. Monitoring data and use information indicate that the general population may be exposed to octylaldehyde via inhalation of ambient air, ingestion of food and drinking water, and dermal contact with this compound or other products containing octylaldehyde. (SRC)

Octylaldehyde occurs in several citrus oils, such as orange oil(1). Octylaldehyde has been detected in the essential oils of sweet orange, bitter orange, mandarin, tangerine, grapefruit, Mexican lime, lemon, Taiwan citronella, rose, lemongrass, Pinus sabiniana, P. jefferyi, Xanthoxylum rhesta, lime petigrain, clary sage, and lavandin(2).

Octylaldehyde is listed as a component of oils from navel oranges, Valencia oranges, midseason oranges, tangerines and white grapefruits(1), in kiwi fruit flowers(2) and cassava(3). Octylaldehyde was detected in Cyperus esculentus L.(4), in the emissions of many tree species(5,6) from rape during the blooming season(7) and in musty sorghum(8).

Octylaldehyde's production and use as a flavoring ingredient (1), in perfumery(2,3), in artificial citrus oils(3), and for the synthesis of alpha-hexylcinnamaldehyde(4) may result in its release to the environment through various waste streams(SRC).

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 290(SRC), determined from a log Kow of 3.5(2) and a regression-derived equation(3), indicates that octylaldehyde is expected to have moderate mobility in soil(SRC). Volatilization of octylaldehyde from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 5.14X10-4 atm-cu m/mole(4). Octylaldehyde has a vapor pressure of 0.6 mm Hg(2) and exists as a liquid under environmental conditions; therefore, octylaldehyde may volatilize from dry soil. Utilizing the Zahn-Wellens test, 77% degradation was reached using an activated sludge inoculum after 28 days(5) which indicates this compound is expected to biodegrade under certain environmental conditions in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 290(SRC), determined from a log Kow of 3.5(2) and a regression-derived equation(3), indicates that octylaldehyde may adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon a estimated Henry's Law constant of 5.14X10-4 atm-cu m/mole(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 5 hours and 5 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 60(SRC), from its log Kow(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Utilizing the Zahn-Wellens test, 77% degradation was reached using an activated sludge inoculum after 28 days(7) which indicates this compound is expected to biodegrade under certain environmental conditions in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), octylaldehyde, which has a vapor pressure of 0.6 mm Hg at 20 °C(2), will exist solely in the vapor phase in the ambient atmosphere. Vapor-phase octylaldehyde is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 12 hours(SRC), calculated from its rate constant of 3.2X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Octylaldehyde does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

AEROBIC: Octylaldehyde reached 46% degradation by CO2 evolution in 28 days using a domestic sewage mixed microbial inoculum at 26.7 mg/L in the OECD 310 test and was considered not readily biodegradable(1). Octylaldehyde reached 77% degradation by O2 consumption in 28 days using a domestic activated sludge inoculum in the OECD 302C test and was considered inherently biodegradable(1). Activated sludges obtained from the Columbus and Hilliard, Ohio municipal treatment plants were able to oxidize octylaldehyde; Columbus sludge, acclimated to octylaldehyde, had an oxygen uptake of approximately 10 mg/L over 18 hours. By 24 hours, however, this culture had an oxygen uptake of over 100 mg/L indicating that further acclimation was occurring. Hilliard sludge samples rapidly utilized octylaldehyde with oxygen uptake values of over 100 mg/L within the first 6 hours of incubation(2); therefore, this compound is expected to biodegrade under certain environmental conditions(SRC).

The rate constant for the vapor-phase reaction of octylaldehyde with photochemically-produced hydroxyl radicals has been estimated as 3.2X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 12 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Octylaldehyde is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). Octylaldehyde does not contain chromophores that absorb at wavelengths >290 nm(2) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

An estimated BCF of 60 was calculated in fish for octylaldehyde(SRC), using a log Kow of 3.5(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).

The Koc of octylaldehyde is estimated as 290(SRC), using a log Kow of 3.5(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that octylaldehyde is expected to have moderate mobility in soil(SRC).

The Henry's Law constant for octylaldehyde is 5.14X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that octylaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Octylaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Octylaldehyde has a vapor pressure of 0.6 mm Hg(3) and exists as a liquid under environmental conditions; therefore, octylaldehyde may volatilize from dry soil(SRC).

GROUNDWATER: Water quality data compiled from the Retrieval (STORET) Data Warehouse reports groundwater monitoring data for octylaldehyde. Octylaldehyde was detected in 3 of 3 routine samples collected at the Palermo Wellfield Superfund Site on October 10, 2016 at depths of 53.5, 69.5 and 88.5 ft at concentrations of 1.19, 1.69 and 7.16 ug/L(1).

DRINKING WATER: Octylaldehyde was detected in samples collected from 7 different treatment steps of a drinking water treatment plant at concentrations of 0.46, 0.60, 0.44, 0.30, 0.42, 0.41 and 0.49 at the raw water, post-ozonation, coagulation/flocculation, sand filtration, main ozonation, granular activated carbon filter step and final chlorination step in the plant, receptively(1). Octylaldehyde was identified as an ozone disinfection by-product in drinking water samples from a pilot plant in Jefferson Parish, LA which uses Mississippi River as the raw water source; samples were collected following 4 rounds of ozonation treatment performed in January, 1994, August 1994, May 1995, and September 1996(2). Octylaldehyde was not detected when using ozone, ozone with bromide, chloramination, chloramination with bromide, chlorine dioxide, chlorine dioxide with bromide, chlorine, and chlorine with bromide treatments; it was suggested that the bromine consumes some of the disinfectants and results in a small reduction in oxidizing power(3).

SURFACE WATER: Octylaldehyde was measured in surface water from the Los Angeles Aqueduct; raw water contained 47 ng/L, post ozonation (ozone at 1 mg/L) water contained 214 ng/L, and finished water contained 209 ng/L octylaldehyde(1). The Southern California State Project Water, which sampled both finished and raw water, did not report measurable concentrations of octylaldehyde(1). Water samples taken from the Glatt River, Switzerland, contained octylaldehyde at unreported concentrations(2).

SEAWATER: Octylaldehyde was detected in coastal surface waters offshore from Peru, possibly from biogenic sources(1). Octylaldehyde was detected in seawater from a nearshore region in Vineyard Sound, MA at a mean concentration of 12 ng/L (range = 3.6-42 ng/L)(2). Seawater from Vineyard Sound, MA was monitored from December through March; concentrations of octylaldehyde increased through January from 5 ng/kg to a maximum of 145 ng/kg in late February(3). Octylaldehyde was measured in coastal waters of the Gulf of Mexico (near the mouth of the Mississippi River) from 2-15 ng/kg(4).

Octylaldehyde was identified, not quantified, in rush hour traffic air samples taken at the Oakland-San Francisco Bay Bridge toll plaza April 23, 2001, 5-7PM, April 24, 2001, 6-10AM, and 3-7PM(1). Octylaldehyde was emitted in the exhaust gases from a diesel engine at unreported concentrations(2). Octylaldehyde was measured in the emissions of medium duty diesel trucks at a rate of 3,100 ug/km in the gas phase(3). Octylaldehyde was measured in the emissions of gasoline powered motor vehicles at a rate of 190 ug/km and 2,600 ug/km for catalyst equipped engines and non-catalyst equipped engines(4).

URBAN/SUBURBAN: Air samples were collected in Milan in Feb, Rome in Sept, and Taranto in Aug 1991, located in northern, central, and southern Italy, respectively. Concentrations of octylaldehyde were 0.36-0.40, 0.13-1.14, and 0.46-1.05 ppbv in Milan, Rome, and Taranto, respectively(1). Seven suburban air samples taken Aug 1991 from the town of Montelibretti, Italy, contained octylaldehyde at concentrations of 0.14-0.89 ppbv(1). Octylaldehyde was detected in ambient air in The Netherlands at a mean concentration of 0.05 ppb with a maximum of 0.50 ppb(2). Octylaldehyde was not detected in samples taken at the top of an 11-story building on the campus of Hong Kong University Science and Technology, Kowloon, Hong Kong(3). Octylaldehyde was detected at an avg of 0.32 ppb in 12 of 13 Helsinki samples tested May to Sep 1997(4).

INDOOR AIR: Octylaldehyde was detected in residential, indoor air at concentrations ranging from not detected to 22 ug/cu m(1). 46% of indoor air samples taken from residential housing contained octylaldehyde at an avg concentration of 4.63 ug/cu m(2). Indoor air sampled from new or recently renovated buildings contained octylaldehyde at 287 ug/cu m(3). Octylaldehyde was found at 1.4-3.6 ppb in new manufactured and at 1.4-7.2 ppb in site-built houses(4). Octylaldehyde was found in 15 of 15 indoor residences at an avg concentration of 0.95 ppb and 9 of 9 work places at an avg concentration of 0.61 ppb in Helsinki, Finland samples tested May to September 1997(5). Octylaldehyde was detected not quantified inside the vehicles of 50 late shift patrol cars sampled from August 13 to October 11, 2001(6).

RURAL/REMOTE: Two rural sites in Italy, Monti Cimini Forest and Lido di Ostia had octylaldehyde concentrations of 0.91-1.83 ppbv from 11 samples taken Aug 1990, and 0.57-2.32 ppbv from 4 samples taken Feb 1992, respectively(1). Four air samples collected from a large forest area near Storkow, East Germany, July 1991, contained octylaldehyde at concentrations of 0.13-0.81 ppbv(1). Outdoor air from the Kanawha Valley, West Virginia contained octylaldehyde from trace amounts to 1,044 ng/cu m(2). Air samples from a rural forested site in the Sierra Nevada Mountains, California, contained octylaldehyde at unreported concentrations(3). Octylaldehyde was detected, not quantified in air samples taken from the Southern Black Forest, Germany(4).

SOURCE DOMINATED: Octylaldehyde was detected in kitchen exhaust at concentrations of 1.09-4.32 ppbv(1). Octylaldehyde was measured in the emissions accumulated in the headspace of a sealed vessel over 7 days of storage of carbonized refuse-derived fuel at concentrations of 1480 ug/kg(2).

Octylaldehyde has been reported in foods and beverages including, apple, apricot, many berries, guava, grapes, melon, papaya, celery, peas, potato, tomato, ginger, spearmint oil, hop oil, beer, rum, cider, white wine, cocoa, tea, roasted filberts and peanuts, pecans, oats, coconut products, soybean, avocado, passion fruit, starfruit, beans, mushroom, trassi, macadamia nut, sesame seed, mango, cauliflower, tamarind, loquat, angelica root oil and mastic gum oil(1).

Octylaldehyde was detected in peanut oil, heated to 200 °C, at unreported concentrations(1). Commercial rice cakes were found to contain 800-960 ppb of octylaldehyde(2). Octylaldehyde was identified in gari and farine, both products of cassava(3), in Beaufort cheese(4), roasted filberts(5), heated corn oil(6), kiwi fruit flowers(7), in both commercial and concentrated aqueous orange essences(8). Bisbee Delicious apples from Washington state emitted increasing concentrations of octylaldehyde through the end of August (to 1671.9 pL/kg-hr) but concentrations decreased in apples harvested after this point (to 32.4-141.9 pL/kg-hr)(9). Octylaldehyde was detected in raw and roasted earth almonds (Cyperus esculentus L.)(10). Octylaldehyde was detected in the emissions from heated rapeseed oil(11).Commercial samples of California navel orange, Florida Valencia orange, midseason orange, tangerine, and white grapefruit cold-pressed oils contained 0.161, 0.449, 0.358, 0.371, 0.493 wt% octylaldehyde, respectively(12). Octylaldehyde was detected in whole and ground musty sorghum with direct helium-purge method and with supercritical fluid extraction method(13).

Octylaldehyde was identified as a volatile component of raw beef(1) and in scrambled eggs(2) at unreported concentrations. Octylaldehyde was measured at 999 ng/g and 1080 ng/g in big eyed herring paste and hair tail viscera paste, and was not detected in anchovy paste or shrimp paste(3). Octylaldehyde was detected in full fat and reduced fat frankfurters(4), Italian-type dry-cured ham(5), and as an odorant in cooked mussels (Mytilus edulis)(6). Octylaldehyde was released from charbroiling meat at 146,000 ug/kg of cooked meat(7). Aroma concentrates of uncured beef and chicken contained 0.69 mg/kg and 5.08 mg/kg octylaldehyde, respectively(8). Octylaldehyde was isolated as a volatile component of duck meat at 9.3 ppb, duck fat at 13.64 ppb, Cantonese style roasted duck at 9.66 ppb and Cantonese style roasted duck gravy at 38.08 ppb(9).

Octylaldehyde has been reported in cooked eggs and meats(1). Octylaldehyde has been detected in foal meat at increasing levels upon aging(2).

Octylaldehyde was detected in raw earth almonds (Cyperus esculentus L.)(1). Octylaldehyde was detected in the emissions from northern red oak, dawn redwood, bass wood, eastern hemlock, iron wood, slippery elm, loblolly pine and black gum trees from Fernbank Forest, Atlanta, GA, from sugar maple, cotton grass, and yellow birch trees from Willow Springs, WI and apple, big sugar bush, willow, Gambell oak, service berry, snow berry and salt bush trees from Temple Ridge, Hayden, CO(2). Octylaldehyde was detected in the emissions of Quercus ilex (oak) from the Mediterranean(3). Octylaldehyde was emitted from rape during the blooming period at a rate of 0.04-0.15 and 0.06-0.19 ppbv on May 8 and 9, 1998(4). Octylaldehyde was detected in whole musty sorghum with direct helium-purge method and with supercritical fluid extraction method(5). Octylaldehyde was detected in Tahitian liverwort (Cyathodium foetidissimum)(6).

Octylaldehyde occurs in various plants and plant parts(1).[Table#5196]

Octylaldehyde has been reported in fish and fish oil, shrimp, oyster, crab, crayfish and clam(1).

Octylaldehyde has been reported in cheeses, butter and milk(1). Four of eight samples of human milk, from women living in Bayonne and Jersey City, New Jersey; Pittsburgh, PA; Baton Rouge, LA; Charleston, WV, contained octylaldehyde at unreported concentrations(2).

Octylaldehyde was detected, not quantified in settled household dust samples collected from 12 houses in urban areas of central Finland(1).

According to the 2016 TSCA Inventory Update Reporting data, 1 of 4 reporting facilities estimate the number of persons reasonably likely to be exposed during the manufacturing, processing, or use of octylaldehyde in the United States may be as low as 10 workers and as high as 25 workers per plant; the data may be greatly underestimated due to confidential business information (CBI) or unknown values(1).

NIOSH (NOES Survey 1981-1983) has statistically estimated that 26,226 workers (15,661 of these were female) were potentially exposed to octylaldehyde in the US(1). Occupational exposure to octylaldehyde may occur through inhalation and dermal contact with this compound at workplaces where octylaldehyde is produced or used. Monitoring data and use information indicate that the general population may be exposed to octylaldehyde via inhalation of ambient air, ingestion of food and drinking water, and dermal contact with products containing octylaldehyde(SRC).

Octylaldehyde was found in 15 of 15 personal air samples at an average concentration of 0.61 ppb from samples taken in Helsinki, Finland, tested May to September 1997(1).

Four of eight samples of human milk, from women living in Bayonne and Jersey City, New Jersey; Pittsburgh, PA; Baton Rouge, LA; Charleston, WV, contained octylaldehyde at unreported concentrations(1).

SRP: Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.

Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as this material is highly flammable. Contact a licensed professional waste disposal service to dispose of this material. Contaminated packaging: Dispose of as unused product.

/GUIDE 129 FLAMMABLE LIQUIDS (Water-Miscible/Noxious)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. /Ethylhexaldehydes; Octyl aldehydes/

/GUIDE 129 FLAMMABLE LIQUIDS (Water-Miscible/Noxious)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Ethylhexaldehydes; Octyl aldehydes/

/GUIDE 129 FLAMMABLE LIQUIDS (Water-Miscible/Noxious)/ Public Safety: CALL Emergency Response Telephone Number on Shipping Paper first. If Shipping Paper not available or no answer, refer to appropriate telephone number listed on the inside back cover. As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind, uphill and/or upstream. Ventilate closed spaces before entering. /Ethylhexaldehydes; Octyl aldehydes/

/GUIDE 129 FLAMMABLE LIQUIDS (Water-Miscible/Noxious)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Ethylhexaldehydes; Octyl aldehydes/

For more DOT Emergency Guidelines (Complete) data for Octylaldehyde (8 total), please visit the HSDB record page.

UN 1191; Ocytl aldehydes

IMO 3; Octyl aldehydes

No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./

The International Air Transport Association (IATA) Dangerous Goods Regulations are published by the IATA Dangerous Goods Board pursuant to IATA Resolutions 618 and 619 and constitute a manual of industry carrier regulations to be followed by all IATA Member airlines when transporting hazardous materials. Octyl aldehydes is included on the dangerous goods list. /Octyl aldehydes/

The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article. Octyl aldehydes is included on the dangerous goods list. /Octyl aldehydes/

Flammable Liquid