Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 214-494-2 | CAS number: 1135-66-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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: 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.
- 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.
Reference
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
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
