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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 database
Reference:
Composition 0
Qualifier:
according to
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 (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one (CAS no. 29461-13-0).
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:
- IUPAC Name: (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one
- Molecular Formula: C15H24O
- Molecular Weight: 220.3536 g/mole
- SMILES:CC1(C)[C@H]2CC[C@]3(C2)[C@@H]1C(=O)CCC3(C)C
- InChI:1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3/t10-,12+,15-/m0/s1

Key result
Type:
log Pow
Partition coefficient:
2.62
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one was estimated to be 2.62.
Conclusions:
The estimated logPOW of the test substance (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one was estimated to be 2.62.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one (CAS no. 29461 -13 -0). The estimated logPOW of the test substance (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one was estimated to be 2.62. On the basis of this estimated value, substance (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from modelling database EPI suite using the KOWWIN V1.68 programme, the estimated logPOW of the chemical(2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-onewas estimated to be 2.62. On the basis of this estimated value, substance (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.62
at the temperature of:
25 °C

Additional information

Based on the available data from modelling database EPI suite using the KOWWIN V1.68 programme, the estimated logPOW of the chemical(2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-onewas estimated to be 2.62. On the basis of this estimated value, substance (2α,4aα,8β)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one can be considered to be hydrophilic in nature.