Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 272-221-2 | CAS number: 68784-12-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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.
- Conclusions:
- The logP is calculated to be 6.74.
Reference
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".
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
