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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.

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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
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: (Q)SAR method with established scientific validity
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR model
GLP compliance:
no
Remarks:
not relevant
Type of method:
other: QSAR model
Media:
other: QSAR model
Radiolabelling:
no
Test temperature:
QSAR model
Analytical monitoring:
no
Type:
Koc
Value:
144.4
Remarks on result:
other: Estimate from MCI:
Type:
log Koc
Value:
2.159
Remarks on result:
other: Koc Estimate from MCI

KOCWIN Program (v2.00) Results:

==============================

SMILES : O(C(=NCC)S)CC(C)C

CHEM   : Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester

MOL FOR: C7 H15 N1 O1 S1

MOL WT : 161.26

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  4.664

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  3.0311

        Fragment Correction(s):

                 1   Ether, aliphatic  (-C-O-C-)  ..........  : -0.8716

        Corrected Log Koc  .................................. :  2.1595

                        Estimated Koc:  144.4  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (Kowwin estimate)  ......................... :  3.81

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  3.0325

        Fragment Correction(s):

                 1   Ether, aliphatic  (-C-O-C-)  ..........  : -0.0906

        Corrected Log Koc  .................................. :  2.9419

                        Estimated Koc:  874.8  L/kg   <===========

Validity criteria fulfilled:
yes
Conclusions:
KOCWIN predicts a Koc value of 144.4 L/kg (log Koc 2.1595)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 144.4 L/kg (log Koc 2.1595)
The log of the adsorption coefficient (KOC) of O-isobutyl ethylthiocarbamate was estimated to be log KOC = 2.1595 which is equal to a KOC value of 144.4using the KOCWIN v2.00 QSARmethod.
Executive summary:

The log of the adsorption coefficient (KOC) of O-isobutyl ethylthiocarbamate was estimated to be log KOC = 2.1595 which is equal to a KOC value of 144.4 using the KOCWIN v2.00 QSARmethod.

This value indicates that O-isobutyl ethylthiocarbamate will be adsorbed by organic carbon in soil. O-isobutyl ethylthiocarbamate can be classified to be of very high mobility in soilaccording these results and does not have a high potential for adsorption to soil. O-isobutyl ethylthiocarbamate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 144.4 also suggest this conclusion.

 

Endpoint:
adsorption / desorption: screening
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter

Description of key information

The log of the adsorption coefficient (KOC) of O-isobutyl ethylthiocarbamate was estimated to be log KOC = 2.1595 which is equal to a KOC value of 144.4 using the KOCWIN v2.00 QSARmethod.

This value indicates that O-isobutyl ethylthiocarbamate will be adsorbed by organic carbon in soil. O-isobutyl ethylthiocarbamate can be classified to be of very high mobility in soil according these results and does not have a high potential for adsorption to soil. O-isobutyl ethylthiocarbamate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 144.4 also suggest this conclusion.

 

Key value for chemical safety assessment

Koc at 20 °C:
144.4

Additional information

[LogKoc: 2.1595]