Substance Identity
CAS Number 13475-82-6
Chemical Name Heptane, 2,2,4,6,6-pentamethyl-
Type of substance Organic
SMILES C(CC(CC(C)(C)C)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 Category
Bioaccumulative (B)? No
Rational for B Experiment
Inherently Toxic to Aquatic Organisms (iT)? Yes
Rational for iT Category
DSL Quantity range (tonnes/year) >1T to 1000T

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) 37.5
MITI probability of biodegradation 0.3321
TOPKAT probability of biodegradation 0
EPI Predicted Ozone reaction half-life (days) 999
EPI Predicted Atmospheric Oxidation half-life (days) 1.543

Underlying data regarding Bioaccumulation

Log Kow predicted by KowWin 5.94
Log BAF T2MTL predicted by Gobas 2.24810982451014
Log BCF 5% T2LTL predicted by Gobas 2.19757450500376
Log BCF Max predicted by OASIS 4.75893898943111
Log BCF predicted by BCFWIN 3.873
Experimental BCF (log) 2.94
Reason for pivotal value Only Vertebrate BCF
Test species BCF/BAF (Latin) Pimephales promelas
Test species BCF/BAF (Common) Fathead minnow
Mean water concentration (ug/l) 7
Mean water concentration (comment) Below water solubility by a factor of 5
Water concentration: Measured/Nominal/Uncertain Measured
RadioLabel No
Exposure duration (days) 12
Exposure duration (comment) Insufficient exposure duration for 80% steady state; Reported "steady state"
Exposure type Flow-through
Mean temperature (deg. Celcius) 22
Exposure route Water
Exposure media Fresh Water
Mean measured lipid content (%) 3.5
Tissue analysed Whole body
Calculation method Cb/Cw
Reference (BAF/BCF) Tolls, J. and J. van Dijk. 2002. Bioconcentration of n-dodecane and its highly branched isomer 2,2,4,6,6-pentamethylheptane in Fathead minnows.. Chemosphere 47: 1049-1057

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 0.028
Toxicity to fish (LC50 in mg/l) as predicted by PNN 3.96421
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 0.028
Chronic toxicity to daphnia or algae (EC50 in mg/l) as predicted by Ecosar v0.99g 0.01
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 8.46E-002

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