Registration Dossier
Registration Dossier
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EC number: 268-597-2 | CAS number: 68130-55-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 2016-11-14
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Version / remarks:
- KOWWIN v1.68 (EpiSuite v.4.10)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Remarks:
- KOWWIN v1.68 (EpiSuite v.4.10)
- Type:
- log Pow
- Partition coefficient:
- 10.9
- Details on results:
- TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 27 | -CH2- [aliphatic carbon] | 0.4911 | 13.2597
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895
Frag | 4 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -3.8020
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 10.9067 - Conclusions:
- The Log octanol-water partition coefficient (Log Kow) for the representative SMILES structure was estimated to be 10.9.
Reference
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.1
- at the temperature of:
- 25 °C
Additional information
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