Substance Identity
CAS Number 5458-59-3
Chemical Name Octanoic acid, 1-methylethyl ester
Type of substance Organic
SMILES O=C(CCCCCCC)OC(C)C
Moiety of concern organic
Categorization Results

Meets Government of Canada Categorization Criteria? No
Meets Human Health Categorization Criteria? No
Meets Environmental Criteria for Categorization? No
Persistent (P)? No
Rational for P QSAR
Bioaccumulative (B)? No
Rational for B Category
Inherently Toxic to Aquatic Organisms (iT)? No
Rational for iT QSAR
DSL Quantity range (tonnes/year) 0 to 1T

Ecological data supporting decisions

Underlying data regarding persistence

Media of concern leading to Categorization Air-Soil
Experimental Biodegradation half-life (days) Not Available
Predicted Ultimate degradation half-life (days) 15
MITI probability of biodegradation 0.8937
TOPKAT probability of biodegradation 1
EPI Predicted hydrolysis half-life (days) 1.70E+003
EPI Predicted Ozone reaction half-life (days) 999
EPI Predicted Atmospheric Oxidation half-life (days) 0.9938

Underlying data regarding Bioaccumulation

Log Kow predicted by KowWin 4.23
Log BAF T2MTL predicted by Gobas 3.15108797033688
Log BCF 5% T2LTL predicted by Gobas 2.93294729930712
Log BCF Max predicted by OASIS 3.54538470397674
Log BCF predicted by BCFWIN 2.556

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 2.4
Toxicity to fathead minnow (LC50 in mg/l) as predicted by Topkat v6.1 2.4
Toxicity to fish (LC50 in mg/l) as predicted by Ecosar v0.99g 1.808
Toxicity to fish (LC50 in mg/l) as predicted by Aster 0.714615
Toxicity to fish (LC50 in mg/l) as predicted by PNN 4.46448
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 1.383
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 3.69E-001

Human Health data supporting decisions
Underlying data regarding potential for exposure

LPE/IPE/GPE Lowest Potential for Exposure (HC Simple Exposure Tool)

Underlying data regarding Previous Assessments

Underlying data regarding Simple Hazard Assessment


Underlying data regarding Complex Hazard Assessment