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EC number: 224-403-8 | CAS number: 4345-03-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- EpiSuite
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- The substance falls within the applicability domain of the selected (Q)SAR method.
- Qualifier:
- according to guideline
- Guideline:
- other: EPI SUITE v 4.11
- Version / remarks:
- KOWWIN v1.68
- Principles of method if other than guideline:
- The Kow value was estimated using the KOWWIN v1.68 program.
- GLP compliance:
- no
- Type of method:
- other: estimated by KOWWIN v1.68
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 12
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Under the study conditions, the log Pow of the test substance was found at 12 at 25 °C.
- Executive summary:
A study was conducted to determine the partition coefficient by modelling using KOWWIN v1.68 (EPI SUITE v 4.11). Under the study conditions, the log Pow of the test substance was found at 12 at 25 °C (US EPA, 2012).
Reference
Log Kow(version 1.68 estimate): 12.00
SMILES: Cc1c2c(c(c(c1C)OC(=O)CCC(=O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
CHEM :
MOL FOR: C33 H54 O5
MOL WT: 530.80
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 8 | -CH3 [aliphatic carbon] | 0.5473 | 4.3784
Frag | 13 | -CH2- [aliphatic carbon] | 0.4911 | 6.3843
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -O- [oxygen, one aromatic attach] |-0.4664 | -0.4664
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 12.0011
Description of key information
The octanol-water partition coefficient was predicted by modelling through EPI SUITE v 4.11 (US EPA, 2012).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 12
- at the temperature of:
- 25 °C
Additional information
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