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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
data is from modelling databases
Qualifier:
equivalent or similar to
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN v 1.68 was used to estimate the octanol water partition coefficient of butyl 12-acetoxyoctadec-9-enoate.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula: C24H44O4
- Molecular weight: 396.6076 g/mol
- Smiles notation: CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChl : 1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
- Substance type: Organic
- Physical state: Liquid
Key result
Type:
log Pow
Partition coefficient:
8.96
Remarks on result:
other: estimated data
Conclusions:
The estimated octanol water partition coefficient (logPow) of butyl 12-acetoxyoctadec-9-enoate was 8.96
Executive summary:

KOWWIN v 1.68 was used to estimate the octanol water partition coefficient of butyl 12-acetoxyoctadec-9-enoate. The estimated logPow of butyl 12-acetoxyoctadec-9-enoate was 8.96.This value suggests that butyl 12-acetoxyoctadec-9-enoate is hydrophobic in nature, which is also supported by its low solubility in water.

Description of key information

KOWWIN v 1.68 was used to estimate the octanol water partition coefficient of butyl 12-acetoxyoctadec-9-enoate. The estimated logPow of butyl 12-acetoxyoctadec-9-enoate was 8.96.This value suggests that butyl 12-acetoxyoctadec-9-enoate is hydrophobic in nature, which is also supported by its low solubility in water.

Key value for chemical safety assessment

Log Kow (Log Pow):
8.96

Additional information

KOWWIN v 1.68 was used to estimate the octanol water partition coefficient of butyl 12-acetoxyoctadec-9-enoate. The estimated logPow of butyl 12-acetoxyoctadec-9-enoate was 8.96.This value suggests that butyl 12-acetoxyoctadec-9-enoate is hydrophobic in nature, which is also supported by its low solubility in water.