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Physical & Chemical properties

Water solubility

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water solubility
Type of information:
Adequacy of study:
key study
Study period:
29th March 2020
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Justification for type of information:
/ MODEL (incl. version number)
WSKowwin v1.43 US EPA EPI SUITE Software


The ECOSAR Class Program estimates water solubility using methodology developed by the U.S. EPA and used in the U.S. EPA/OPPT EPI Suite model for evaluation of physical-chemical properties and environmental fate of chemicals (the WSKOWWIN Program).  The model can be downloaded from the U.S. EPA’s website at:

The underlying predictive methodology is described in:
Meylan, W.M., Howard, P.H. and R.S. Boethling. (1996)  Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
For additional information, see the on-line WSKOWWIN help file. ECOSAR v1.10 includes WSKOWWIN v1.43 which incorporates KOWWIN v1.68a.
no guideline available
Principles of method if other than guideline:
Method follows European Chemicals Agency Practical Guide on How to Use and Report QSARs Version 3.1
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH datagaps
Specific details on test material used for the study:
SMILES : C1(CC2C(CC1C2)CNC(=O)(CC(#N)))CNC(=O)(CC(#N))
CHEM : NBDA-Cyanoacetamide
MOL FOR: C15 H20 N4 O2
Key result
Water solubility:
552.4 mg/L
Remarks on result:
other: Based on QSAR modelling.
The water solubility, determined using EPISUITE ECOSAR v1.11, is 552.4 mg/L.

Description of key information

Key value for chemical safety assessment

Water solubility:
552.4 mg/L
at the temperature of:
20 °C

Additional information