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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
US EPA. [2011]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA. From
WSKOWWIN v1.41a and WATERNT v1.01
Calculations done with structures having different branching (number of terminal CH3), possible constituents of the substance.
See report.

Qualifier:
according to
Guideline:
other: QSAR estimation
Principles of method if other than guideline:
WSKOWWIN v1.41a and WATERNT v1.01
GLP compliance:
not specified
Water solubility:
0.003 mg/L
Temp.:
25 °C
Remarks on result:
other: The pH at time of measurement is not known
Conclusions:
The main constituents C12 branche alkylbene have an estimated water solubility of 0.8 - 2.6 µg/L at 25 °C using WATERNT v1.01 as implemented through EPI Suite v4.11, and is considered as an insoluble substance (< 0.1 mg/L)
Executive summary:

A QSAR prediction has been done for many branched constituents of BAB and have been compared with experimental and estimated values of one alkylbenzene component. Based on the results, the estimated water solubility of BAB may be 7- to 8-fold overestimated and may be corrected to 0.1-36 (all BAB components) and 0.8-2.6 (C12 fraction) µg/L.

Description of key information

One solubility study was attempted, but it was concluded that the solubility was too low to be measured. The value has been obtained by QSAR using US EPA’s EPIsuite v4.10 QSAR estimates, corrected by QSAR/experimental bias based on LAB data.

Key value for chemical safety assessment

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

Additional information