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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.
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