Substance Identity
CAS Number 3452-97-9
Chemical Name 1-Hexanol, 3,5,5-trimethyl-
Type of substance Organic
SMILES OCCC(CC(C)(C)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 QSAR
Inherently Toxic to Aquatic Organisms (iT)? No
Rational for iT Experiment
DSL Quantity range (tonnes/year) >1T to 1000T

Ecological data supporting decisions

Underlying data regarding persistence

Media of concern leading to Categorization Air-Water-Soil
Experimental Biodegradation half-life (days) Not Available
Predicted Ultimate degradation half-life (days) 15
MITI probability of biodegradation 0.737
TOPKAT probability of biodegradation 0.652
EPI Predicted Ozone reaction half-life (days) 999
EPI Predicted Atmospheric Oxidation half-life (days) 1.01

Underlying data regarding Bioaccumulation

Log Kow predicted by KowWin 3.11
Log BAF T2MTL predicted by Gobas 1.92570698359219
Log BCF 5% T2LTL predicted by Gobas 1.82339563807469
Log BCF Max predicted by OASIS 2.49446416960435
Log BCF predicted by BCFWIN 1.696

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 13.5
Experimental result iT (mg/l) 13.5
Test species iT (Latin) Xenopus laevis
Test species iT (Common) Clawed toad
Final EndPoint iT LC50
Exposure duration iT (hours) 48
Reference iT Bull.Environ.Contam.Toxicol. 38:345-351
Robust Study Summary iT
3452979-AT-LC50-V-Xenlae.doc
Toxicity to fathead minnow (LC50 in mg/l) as predicted by Topkat v6.1 28.2
Toxicity to fish (LC50 in mg/l) as predicted by Ecosar v0.99g 9.677
Toxicity to fish (LC50 in mg/l) as predicted by Aster 11.162382
Toxicity to fish (LC50 in mg/l) as predicted by PNN 41.83917
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 1.264
Chronic toxicity to daphnia or algae (EC50 in mg/l) as predicted by Ecosar v0.99g 0.933
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 9.68E+000

Human Health data supporting decisions
Underlying data regarding potential for exposure

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

Underlying data regarding Previous Assessments

Underlying data regarding Simple Hazard Assessment


Underlying data regarding Complex Hazard Assessment