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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
EPI Suite Results For CAS
Bibliographic source:
EPI Suite version 4.11, online query 26.09.2014
Report date:
2014

Materials and methods

Principles of method if other than guideline:
The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
GLP compliance:
no
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
6-({[4-(prop-2-enoyloxy)butoxy]carbonyl}oxy)naphthalene-2-carboxylic acid
EC Number:
926-056-4
Cas Number:
914917-99-0
Molecular formula:
C19H18O7
IUPAC Name:
6-({[4-(prop-2-enoyloxy)butoxy]carbonyl}oxy)naphthalene-2-carboxylic acid
Details on test material:
- Substance type: organic
- Physical state: solid

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
3.88
Temp.:
25 °C
Remarks on result:
other: non-ionized form

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

 

 

 

 

 

 

 

 

 

Log Kow(version 1.68 estimate): 3.88

 

 

 

 

 

 

 

 

 

TYPE 

 NUM

       LOGKOW FRAGMENT DESCRIPTION        

 COEFF 

 VALUE

Frag 

 4 

 -CH2-  [aliphatic carbon]               

 0.4911 

 1.9644

Frag 

 1 

 =CH2   [olefinic carbon]                

 0.5184 

 0.5184

Frag 

 1 

 =CH- or =C< [olefinc carbon]            

 0.3836 

 0.3836

Frag 

 10 

 Aromatic Carbon                          

 0.2940 

 2.9400

Frag 

 1 

 

 

 

 -COOH  [acid, aromatic attach]          

-0.1186 

 -0.1186

 

 

Frag 

 1 

 -C(=O)O [ester, aliphatic attach]       

-0.9505 

 -0.9505

Frag 

 1 

 -OC(=O)O- [carbonate,aliphatic attach]  

-1.0900 

 -1.0900

Const

    

 Equation Constant                        

        

 0.2290

Log Kow  =  3.8763

 

 

 

 

Applicant's summary and conclusion

Conclusions:
The partition coefficient of test substance was estimated to be log Pow= 3.88 at 25°C