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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
Reference:
Composition 1
Composition 2
Composition 3
Composition 4
Qualifier:
equivalent or similar to
Guideline:
other: estimated data
Principles of method if other than guideline:
To estimate the octanol - water partition coefficient of Geranyl isobutyrate
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
- Common Name: Geranyl isobutyrate
- Molecular formula: C14H24O2
- Molecular weight: 224.342 g/mol
- Smiles notation: C(OC\C=C(\CC\C=C(/C)C)C)(C(C)C)=O
- InChl: 1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+
- Substance type: Organic
- Physical state: Liquid
Key result
Type:
log Pow
Partition coefficient:
5.38
Remarks on result:
other: estimated data
Conclusions:
The estimated log Pow of Geranyl isobutyrate was 5.38
Executive summary:

Data from various databases suggests that the estimated log Pow of Geranyl isobutyrate was 5.38. Based on the value, it can be considered that Geranyl isobutyrate is hydrophobic in nature, which also supported by its low solubility in water. 

Description of key information

Data from various databases suggests that the estimated log Pow of Geranyl isobutyrate was 5.38. Based on the value, it can be considered that Geranyl isobutyrate is hydrophobic in nature, which also supported by its low solubility in water. 

Key value for chemical safety assessment

Log Kow (Log Pow):
5.38

Additional information

Data from various databases suggests that the estimated log Pow of Geranyl isobutyrate was 5.38. Based on the value, it can be considered that Geranyl isobutyrate is hydrophobic in nature, which also supported by its low solubility in water.