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Partition coefficient

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Reference
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)

 

                 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

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)

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