Substance Identity
CAS Number 42399-41-7
Chemical Name 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2s-cis)-
Type of substance Organic
SMILES c1ccc2N(CCN(C)C)C(=O)C(OC(=O)C)C(c3ccc(OC)cc3)Sc2c1
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)? Yes
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 Water
Experimental Biodegradation half-life (days) Not Available
Predicted Ultimate degradation half-life (days) 60
MITI probability of biodegradation 0.0267
EPI Predicted hydrolysis half-life (days) 6.14E+001
EPI Predicted Ozone reaction half-life (days) 999
EPI Predicted Atmospheric Oxidation half-life (days) 0.05936

Underlying data regarding Bioaccumulation

Empirical Log Kow 2.7
Log Kow predicted by KowWin 2.79
Log BAF T2MTL predicted by Gobas 1.51692959337187
Log BCF 5% T2LTL predicted by Gobas 1.42323628498224
Log BCF Max predicted by OASIS 2.23125883229261
Log BCF predicted by BCFWIN 1.379

Underlying data regarding inherent toxicity to aquatic organisms

Pivotal value for iT (mg/l) 0.0018
Toxicity to fathead minnow (LC50 in mg/l) as predicted by Topkat v6.1 0.0018
Toxicity to fish (LC50 in mg/l) as predicted by Ecosar v0.99g 23.708
Toxicity to fish (LC50 in mg/l) as predicted by Aster 5.764062
Toxicity to fish (LC50 in mg/l) as predicted by PNN 10.6318
Toxicity to fish, daphnia, algae or mysid shrimp (EC50 or LC50 in mg/l) as predicted by Ecosar v0.99g 2.912
Toxicity to fish (LC50 in mg/l) as predicted by Neutral Organics QSAR in Ecosar v0.99g 1.85E+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