Substance Identity
CAS Number 99-08-1
Chemical Name Benzene, 1-methyl-3-nitro-
Type of substance Organic
SMILES N(=O)(=O)c(cccc1C)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) 0 to 1T

Ecological data supporting decisions

Underlying data regarding persistence

Media of concern leading to Categorization Air-Water-Soil
Experimental Biodegradation half-life (days) Not Available
Experimental Biodegradation result (%) 2
Reference (biodegradation result) CHEMICALS INSPECTION AND TESTING INSTITUTE.; BIODEGRADATION AND BIOACCUMULATION DATA OF EXISTING CHEMICALS BASED ON THE CSCL JAPAN.; JAPAN CHEMICAL INDUSTRY ECOLOGY - TOXICOLOGY AND INFORMATION CENTER.ISBN 4-89074-101-1.; 1992
Robust Study Summary (biodegradation result)
MITI book - P data.doc
Predicted Ultimate degradation half-life (days) 37.5
MITI probability of biodegradation 0.0453
TOPKAT probability of biodegradation 0.005
EPI Predicted Ozone reaction half-life (days) 999
Experimental Atmospheric Oxidation half-life (days) 11.2573099415205
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)
99081.doc
EPI Predicted Atmospheric Oxidation half-life (days) 18.42

Underlying data regarding Bioaccumulation

Empirical Log Kow 2.45
Reference (Log Kow) HANSCH,C & LEO,AJ (1985)
Log Kow predicted by KowWin 2.36
Log BAF T2MTL predicted by Gobas 0.531872681903486
Log BCF 5% T2LTL predicted by Gobas 0.522460878903435
Log BCF Max predicted by OASIS 1.91242815014709
Log BCF predicted by BCFWIN 1.186
Experimental BCF (log) 1.21
Reason for pivotal value Highest Vertebrate BCF
Test species BCF/BAF (Latin) Poecilia reticulata
Test species BCF/BAF (Common) Guppy
Mean water concentration (comment) Uncertain; exposure concentration not reported
Water concentration: Measured/Nominal/Uncertain Measured
RadioLabel No
Exposure duration (days) 3
Exposure duration (comment) Sufficient exposure duration for 80% steady state
Exposure type Semi-Static
Mean temperature (deg. Celcius) N/A
Exposure route Water (but fed)
Exposure media Fresh Water
Mean measured lipid content (%) 8
Tissue analysed Whole body
Calculation method Cb/Cw
Comment (BAF/BCF) Lipid based BCF
Reference (BAF/BCF) Deneer, J.W., T.L. Sinnige, W. Seinen and J.L.M. Hermens. 1987. Quantitative Structure-Activity Relationships for the Toxicity and Bioconcentration Factor of Nitrobenzene Derivatives towards the Guppy (Poecilia reticulata).. Aquat.Toxicol. 10:115-129

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 7.4
Experimental result iT (mg/l) 7.4
Test species iT (Latin) Daphnia mag
Test species iT (Common) Water flea
Final EndPoint iT EC50
Exposure duration iT (hours) 48
Reference iT Regul.Toxicol.Pharmacol. 5:123-131 (OECDG Data File)
Robust Study Summary iT
99081-AT-LC50-I-dapmag.doc
Toxicity to fathead minnow (LC50 in mg/l) as predicted by Topkat v6.1 10.2
Toxicity to fish (LC50 in mg/l) as predicted by Ecosar v0.99g 46.64
Toxicity to fish (LC50 in mg/l) as predicted by Oasis Forecast M v1.10 53.2818
Toxicity to fish (LC50 in mg/l) as predicted by Aster 44.963938
Toxicity to fish (LC50 in mg/l) as predicted by PNN 18.77057
Toxicity to daphnia (EC50 in mg/l) as predicted by Topkat v6.1 20
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 10.403
Chronic toxicity to daphnia or algae (EC50 in mg/l) as predicted by Ecosar v0.99g 3.076
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 4.66E+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