Substance Identity
CAS Number 513-44-0
Chemical Name 1-Propanethiol, 2-methyl-
Type of substance Organic
SMILES SCC(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 Experiment
Bioaccumulative (B)? No
Rational for B QSAR
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
Experimental Biodegradation half-life (days) Not Available
Predicted Ultimate degradation half-life (days) 15
MITI probability of biodegradation 0.5722
TOPKAT probability of biodegradation 0
EPI Predicted Ozone reaction half-life (days) 999
Experimental Atmospheric Oxidation half-life (days) 0.237654320987654
Reference (oxidation) ATKINSON,R.; KINETICS AND MECHANISMS OF THE GAS-PHASE REACTIONS OF THE HYDROXYL RADICAL WITH ORGANIC COMPOUNDS.; JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA. MONOGRAPH NO. 1.; 1989
Robust Study Summary (oxidation)
513440.doc
EPI Predicted Atmospheric Oxidation half-life (days) 0.2421

Underlying data regarding Bioaccumulation

Log Kow predicted by KowWin 2.18
Log BAF T2MTL predicted by Gobas 1.02197597222153
Log BCF 5% T2LTL predicted by Gobas 0.937867243577101
Log BCF Max predicted by OASIS 1.79561277529481
Log BCF predicted by BCFWIN 0.976

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 734.8
Toxicity to fathead minnow (LC50 in mg/l) as predicted by Topkat v6.1 734.8
Toxicity to fish (LC50 in mg/l) as predicted by Oasis Forecast M v1.10 107.9673
Toxicity to fish (LC50 in mg/l) as predicted by Aster 53.927539
Toxicity to fish (LC50 in mg/l) as predicted by PNN 6.27538
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 84.402
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 4.53E+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