Registration Dossier
Registration Dossier
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EC number: 244-815-1 | CAS number: 22174-70-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- According to column 2 of Annex VII of REACH, If the test cannot be performed (e.g. the substance does not dissolve in water or in octanol), a calculated value for log P as well as details of the calculation method shall be provided.
Details are shown below. - GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.53
- Remarks on result:
- other: calculated with KOWWIN v1.68 (EPISUITE-USEPA)
- Conclusions:
- Log Kow of 2-ethylhexylal has been calculated at 6.53 using KOWWIN v1.68 (EPISUITE, USEPA)
- Executive summary:
Log Kow of 2-ethylhexylal has been calculated at 6.53 using KOWWIN v1.68 (EPISUITE, USEPA)
Reference
Log Kow(version 1.68 estimate): 6.53
SMILES : CCCCC(CC)COCOCC(CCCC)CC
CHEM :
MOL FOR: C17 H36 O2
MOL WT : 272.48
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 2 | -O- [oxygen, aliphatic attach] |-1.2566 | -2.5132
Factor| 1 | C-O-C-O-C structure correction | 0.5036 | 0.5036
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 6.5335
Description of key information
Log Kow of 2-ethylhexylal was calculated as 6.53 with KOWWIN (v1.68), EPISUITE - USEPA.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.53
Additional information
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.
