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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:
153.4 L/kg
Remarks on result:
other: Estimate from MCI:
Type:
log Koc
Value:
2.186 L/kg
Remarks on result:
other: Koc Estimate from MCI

KOCWIN Program (v2.00) Results:

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

SMILES : O(C(=S)SCC=C)CCCCC

CHEM   : Carbonic acid, dithio-, S-allyl O-pentyl ester

MOL FOR: C9 H16 O1 S2

MOL WT : 204.35

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  5.808

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  3.6275

        Fragment Correction(s):

                 1   Thiocarbonyl  (C=S)  ..................  : -0.5701

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

        Corrected Log Koc  .................................. :  2.1858

                        Estimated Koc:  153.4  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (Kowwin estimate)  ......................... :  3.33

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  2.7670

        Fragment Correction(s):

                 1   Thiocarbonyl  (C=S)  ..................  :  0.3004

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

        Corrected Log Koc  .................................. :  2.9769

                        Estimated Koc:  948.1  L/kg   <===========

Validity criteria fulfilled:
yes
Conclusions:
KOCWIN predicts a Koc value of 153.4 L/kg (log Koc 2.1858)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 153.4 L/kg (log Koc 2.1858)


Executive summary:

The log of the adsorption coefficient (KOC) of S-allyl O-pentyl dithiocarbonate was estimated to be log KOC = 2.1858 which is equal to a KOC value of 153.4 using the KOCWIN v2.00 QSARmethod. This value indicates that S-allyl O-pentyl dithiocarbonate will be adsorbed by organic carbon in soil.

S-allyl O-pentyl dithiocarbonate 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. S-allyl O-pentyl dithiocarbonate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general.

The KOC value of 153.4 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
other:

Description of key information

According to “ANNEX IX- STANDARD INFORMATION REQUIREMENTS FOR SUBSTANCES MANUFACTURED OR IMPORTED IN QUANTITIES OF 100 TONNES OR MORE , an adsorption study need not be conducted if: — based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient), or — the substance and its degradation products decompose rapidly. The log of the adsorption coefficient (KOC) of S-allyl O-pentyl dithiocarbonate was estimated to be log KOC = 2.1858 which is equal to a KOC value of 153.4 using the KOCWIN v2.00 QSAR method. This value indicates S-allyl O-pentyl dithiocarbonate will be adsorbed by organic carbon in soil. S-allyl O-pentyl dithiocarbonate 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. S-allyl O-pentyl dithiocarbonate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 153.4 also suggest this conclusion.  The estimated Soil Adsorption Coefficient was 153.4 L/kg measured by calculation from EPI SuiteTM v4.1 Program. This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency.

 

KOCWIN Program (v2.00) Results:

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

SMILES : O(C(=S)SCC=C)CCCCC

CHEM  : Carbonic acid, dithio-, S-allyl O-pentyl ester

MOL FOR: C9 H16 O1 S2

MOL WT : 204.35

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 5.808

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6275

        Fragment Correction(s):

                 1  Thiocarbonyl (C=S) .................. : -0.5701

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

        Corrected Log Koc .................................. : 2.1858

 

                        Estimated Koc: 153.4 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 3.33

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.7670

        Fragment Correction(s):

                 1  Thiocarbonyl (C=S) .................. : 0.3004

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

        Corrected Log Koc .................................. : 2.9769

 

                        Estimated Koc: 948.1 L/kg  <===========

Key value for chemical safety assessment

Koc at 20 °C:
153.4

Additional information

[LogKoc: 2.1858]