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Environmental fate & pathways

Adsorption / desorption

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adsorption / desorption, other
Type of information:
Adequacy of study:
key study
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
KOCWIN™ 2008. Version 2.00. U.S. Environmental Protection Agency.
GLP compliance:
not specified
Key result
log Koc
9.42 L/kg
2 622 000 000 L/kg

SMILES : S=C(S[Zn]SC(=S)N(Cc(cccc1)c1)Cc(cccc2)c2)N(Cc(cccc3)c3)Cc(cccc4)c4

CHEM  : Carbamodithioic acid, dibutyl-, sodium salt

MOL FOR: C30 H28 N2 S4 Zn1

MOL WT : 610.20

--------------------------- KOCWIN v2.00 Results ---------------------------


 Koc Estimate from MCI:


        First Order Molecular Connectivity Index ........... : 18.170

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.0717

        Fragment Correction(s):

                 4  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509

                 *  Dithiocarbonyl (-S-C(=S)-N)............ : 0.1978

        Corrected Log Koc .................................. : 9.4186


                        Estimated Koc: 2.622e+009 L/kg  <===========

Description of key information

A maximum Koc value of 1.0E+06 L/kg is used in the assessment.

Key value for chemical safety assessment

Koc at 20 °C:
1 000 000

Additional information

No adsorption/desorption study is available for zinc bis(dibenzyldithiocarbamate). Therefore, the Koc was calculated with KOCWIN™ (U. S. EPA, 2008) using the Molecular Connectivity Index as zinc bis(dibenzyldithiocarbamate) is an ionic substance (for details see QMRF and QPRF as attached to the respective IUCLID entry and CSR Appendix A.2). The calculated Koc value is 2.6E+09 L/kg. A maximum Koc value of 1.0E+06 L/kg is used in the assessment.

[LogKoc: 9.42]