Substance Identity
CAS Number 88-89-1
Chemical Name Phenol, 2,4,6-trinitro-
Type of substance Organic
SMILES N(=O)(=O)c(cc(N(=O)(=O))c(O)c1N(=O)(=O))c1
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)? Yes
Rational for P Experiment
Bioaccumulative (B)? No
Rational for B Experiment
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 Water
Experimental Biodegradation half-life (days) Not Available
Experimental Biodegradation result (%) 0
Reference (biodegradation result) PITTER,P.; DETERMINATION OF BIOLOGICAL DEGRADABILITY OF ORGANIC SUBSTANCES.; WATER RES.; 10:231-5.; 1976
Robust Study Summary (biodegradation result)
88891.doc
Predicted Ultimate degradation half-life (days) 60
MITI probability of biodegradation 0
TOPKAT probability of biodegradation 0.216
EPI Predicted Ozone reaction half-life (days) 999
EPI Predicted Atmospheric Oxidation half-life (days) 75.91

Underlying data regarding Bioaccumulation

Empirical Log Kow 1.33
Reference (Log Kow) HANSCH,C & LEO,AJ (1985)
Log Kow predicted by KowWin 1.54
Log BAF T2MTL predicted by Gobas 0.0211784031970058
Log BCF 5% T2LTL predicted by Gobas 0.0255362771778539
Log BCF Max predicted by OASIS 1.46407412774554
Log BCF predicted by BCFWIN 0.324
Experimental BCF (log) -0.14
Reason for pivotal value Average Vertebrate BCF
Test species BCF/BAF (Latin) Cyprinus carpio
Test species BCF/BAF (Common) Common carp
Mean water concentration (ug/l) 500
Mean water concentration (comment) Below water solubility by a factor of 5
Water concentration: Measured/Nominal/Uncertain Measured
RadioLabel No
Exposure duration (days) 42
Exposure duration (comment) Sufficient exposure duration for 80% steady state; "Reported steady state"
Exposure type Flow-through
Mean temperature (deg. Celcius) 22
Exposure route Water (but fed)
Exposure media Fresh Water
Tissue analysed Whole body
Calculation method Cb/Cw
Comment (BAF/BCF) Average BCF; Apparent measured water concentrations; Reported "Steady state"
Reference (BAF/BCF) Chemicals Evaluation and Research Institute. 1992. Biodegradation and Bioconcentration of Existing Chemical Substances under the Chemical Substances Control Law. http://qsar.cerij.or.jp/cgi-bin/DEGACC/index.cgi?e

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 57.05
Experimental result iT (mg/l) 57.05
Exposure duration iT (hours) 96
Robust Study Summary iT
88891-AT-LC50-O-Litlit-2.doc
Toxicity to fish (LC50 in mg/l) as predicted by Oasis Forecast M v1.10 228.4247
Toxicity to fish (LC50 in mg/l) as predicted by Aster 22.184486
Toxicity to fish (LC50 in mg/l) as predicted by PNN 11.04342
Toxicity to daphnia (EC50 in mg/l) as predicted by Topkat v6.1 22.4
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 29.496
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 4.60E+000

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