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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: (Q)SAR with the source substance ASA T16 H. As the substance is a the representative theoretical structure of the hydrolyzed target substance, this study is considered valid for read-across.
Justification for type of information:
QSAR prediction see attached QMRF and description under other information
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR, KOWWIN
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.74
Temp.:
25 °C
Remarks on result:
other: QSAR, no pH available.

KOWWIN Program (v1.68) Results:

===============================

 

Log Kow(version 1.69 estimate): 6.74

 

SMILES : O=C(O)C(C(C=CCCCCCCC)CCCCCC)CC(=O)O

CHEM  :

MOL FOR: C20 H36 O4

MOL WT : 340.51

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

Frag | 12 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.8932

Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228

Frag | 2 | =CH- or =C< [olefinc carbon]            | 0.3836 | 0.7672

Frag | 2 | -COOH  [acid, aliphatic attach]         |-0.6895 | -1.3790

Factor| 1 | Multi-aliphatic carboxylic acids         |-0.5865 | -0.5865

Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow  =  6.7413

 

pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Conclusions:
The logP is calculated to be 6.74.

Description of key information

LogPow (hydrolysis product) : 6.74 (QSAR)
LogPow (constituents and representative structure): 8.31 – 10.42 (QSAR)

Key value for chemical safety assessment

Log Kow (Log Pow):
6.74
at the temperature of:
25 °C

Additional information

The substance is not stable in water. Therefore logPow values were derived from the calculated values of the containing compounds and the representative theoretical structure ASA T16, which were found to be in the range of 8.31 to 10.42 at 25°C, respectively. However, the calculated value of 6.74 for the representative structure of an hydrolyzed theoretical structure is used for risk assessment.