Substance Identity
CAS Number 5461-06-3
Chemical Name Octanoic acid, 2-methylpropyl ester
Type of substance Organic
SMILES O=C(OCC(C)C)CCCCCCC
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)? Yes
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 0.896
TOPKAT probability of biodegradation 1
EPI Predicted hydrolysis half-life (days) 2.35E+003
EPI Predicted Ozone reaction half-life (days) 999
EPI Predicted Atmospheric Oxidation half-life (days) 0.9001

Underlying data regarding Bioaccumulation

Log Kow predicted by KowWin 4.72
Log BAF T2MTL predicted by Gobas 3.80804099885518
Log BCF 5% T2LTL predicted by Gobas 3.41212310736022
Log BCF Max predicted by OASIS 3.99838716211307
Log BCF predicted by BCFWIN 2.934

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 0.4329
Toxicity to fathead minnow (LC50 in mg/l) as predicted by Topkat v6.1 0.4329
Toxicity to fish (LC50 in mg/l) as predicted by Ecosar v0.99g 1.063
Toxicity to fish (LC50 in mg/l) as predicted by Aster 0.278529
Toxicity to fish (LC50 in mg/l) as predicted by PNN 3.55198
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 0.533
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 1.37E-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