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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:
other: refer principle below
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene (CAS no. 1135-66-6).
GLP compliance:
not specified
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (IUPAC name): (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene
- Common name: Isolongifolene
- Moleuclar formula: C15H24
- Molecular weight: 204.3546 g/mol
- Substance type: Organic
- Smiles: CC1(C)CCC=C2C(C)(C)[C@H]3CC[C@@]12C3
- Inchi: 1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
- Physical state: liquid
Key result
Type:
log Pow
Partition coefficient:
5.77
Temp.:
25 °C
Remarks on result:
other: other details not available
Details on results:
The LogPow of the test chemical (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene was estimated to be 5.77.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 5.78

SMILES : C(C(CC1C2)(C(CC3)(C)C)C2)(=C3)C1(C)C

CHEM : 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl

-, (2S)-

MOL FOR: C15 H24

MOL WT : 204.36

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555

Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614

Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672

Frag | 3 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.8028

Factor| 3 | Fused aliphatic ring unit correction |-0.3421 | -1.0263

Const | | Equation Constant | | 0.2290

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

Log Kow = 5.7788

Conclusions:
The estimated logPOW of the test chemical (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene was estimated to be 5.77.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene (CAS no. 1135 -66 -6). The estimated logPOW of the test chemical (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene was estimated to be 5.77. Based on the estimated value, substance (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene can be considered to be hydrophobic in nature.

Description of key information

Based on the available data from modelling database, the partition coefficient (log Pow) value of the test chemical (2S)-1,3,4,5,6,7 -hexahydro-1,1,5,5 -tetramethyl-2H-2,4a-methano naphthalene was estimated to be 5.77. On the basis of this value, chemical (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene can be considered to be hydrophobic in nature. 

Key value for chemical safety assessment

Log Kow (Log Pow):
5.77
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from modelling database, the partition coefficient (log Pow) value of the test chemical (2S)-1,3,4,5,6,7 -hexahydro-1,1,5,5 -tetramethyl-2H-2,4a- methanonaphthalene was estimated to be 5.77.

Additional supporting study from modelling database indicates that the octanol water partition coefficient (log Pow) value of the substance (2S)-1,3,4,5,6,7 -hexahydro-1,1,5,5 -tetra methyl-2H-2,4a-methanonaphthalene was estimated to be 4.85 using OPERA V1.02.

Thus, based on the available information, the logPow value of the test chemical (2S)-1,3,4,5,6,7 -hexahydro-1,1,5,5 -tetramethyl-2H-2,4a-methanonaphthalene ranges from 4.85 to 5.77, respectively. On the basis of this value, chemical (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene can be considered to be hydrophobic nature.