Benzene, mono-C11-13-branched alkyl derivs.

Surface tension

Administrative data

Endpoint:

surface tension

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because water solubility is below 1 mg/L at 20°C

Cross-reference

Reason / purpose for cross-reference:

reference to other study

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

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.