Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Administrative data

partition coefficient
Type of information:
Adequacy of study:
key study
Study period:
December 18, 2013 - July 17, 2014
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: No specific guideline was followed. The log Pow was calculated from its structure using the commonly accepted Episuite KOWWIN program. The deatails of the calculation are provided in the study report.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Referenceopen allclose all

Reference Type:
other: software program
Reference Type:
study report
Report date:

Materials and methods

Test guideline
no guideline followed
Principles of method if other than guideline:
Both the OECD 117 HPLC method and the OECD 107 Shake Flask method are not applicable to surface active substances. The substance was determined to be surface active (see 4.10). Therefore the log Pow was calculated from its chemical structure.

The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation.

In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.

KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.

The KOWWIN training and validation datasets can be downloaded from the Internet at:

Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
Type of method:
other: "fragment constant" methodology (EPISUITE program KOWWIN, version 1.68)
Partition coefficient type:

Test material

Constituent 1
Chemical structure
Reference substance name:
Disodium C-isodecyl sulphonatosuccinate
EC Number:
EC Name:
Disodium C-isodecyl sulphonatosuccinate
Cas Number:
Molecular formula:
disodium 4-[(2-methylnonyl)oxy]-4-oxo-3-sulfonatobutanoate
Details on test material:
Name of test material: Disodium Isodecyl Sulfosuccinate

Results and discussion

Partition coefficient
log Pow
Partition coefficient:
25 °C
Remarks on result:
other: no pH data

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:



Log Kow(version 1.68 estimate): -2.53


SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)OCCCCCCCC(C)C

CHEM  : Butanedioic acid, sulfo-, c-isodecyl ester, disodium salt

MOL FOR: C14 H24 O7 S1 Na2

MOL WT : 382.38




Frag  | 2  | -CH3   [aliphatic carbon]                | 0.5473  | 1.0946

Frag  | 8  | -CH2-  [aliphatic carbon]                | 0.4911  | 3.9288

Frag  | 2  | -CH    [aliphatic carbon]                | 0.3614  | 0.7228

Frag  | 2  | -C(=O)O [ester, aliphatic attach]        |-0.9505  | -1.9010

Frag  | 1  | -SO2-O [sulfonate, aliph att]             |-0.7250  | -0.7250

Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))] |-3.5500  | -3.5500

Factor| 1 | S-O-{Na,K,Li}  [coef*(1+0.3*(NUM-1))]    |-4.5800  | -4.5800

Factor| 1 | -CO-C-SO2-aliphatic structure correction | 2.2500**| 2.2500

Const |    | Equation Constant                         |         | 0.2290


NOTE |    | An estimated coefficient (**) used                 |


Log Kow  = -2.5308


Applicant's summary and conclusion

The log Pow of the substance at 25°C is calculated to be -2.53 using the software program KOWWIN (version 1.68), part of EPI Suite v.4.11.