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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
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate.
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 (IUPAC name): (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate
- Common name: Geranyl propionate
- Molecular formula: C13H22O2
- Molecular weight: 210. 3148 g/mol
- Smiles notation: CCC(=O)OC\C=C(/C)\CCC=C(C)C
- InChl: 1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
- Substance type: Organic
- Physical state: Liquid
Key result
Type:
log Pow
Partition coefficient:
4.97
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 4.97.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 4.97

SMILES : O=C(OCC=C(CCC=C(C)C)C)CC

CHEM : 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (E)-

MOL FOR: C13 H22 O2

MOL WT : 210.32

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892

Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644

Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344

Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 4.9665

Conclusions:
The partition coefficient value of the substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 4.97.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate (CAS no. 105 -90 -8). The partition coefficient (log Pow) value of the substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 4.97. Based on the estimated value, the test substance (2E)-3,7 -dimethylocta-2,6 -dien-1 -yl propanoate can be considered to be hydrophobic in nature

Description of key information

Based on the available data from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance (2E)-3,7 -dimethylocta-2,6 -dien-1 -yl propanoate was estimated to be 4.97. Thus, on the basis of logPow value, chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.97
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from modeling database using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance (2E)-3,7 -dimethylocta-2,6 -dien-1 -yl propanoate was estimated to be 4.97.

Additional supporting study from authoritative database indicates that the partition coefficient (log Pow) value of the substance (2E)-3,7 -dimethylocta-2,6 -dien-1 -yl propanoate was estimated to be 4.97.

Thus, on the basis of logPow value, chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate can be considered to be hydrophobic in nature.