Registration Dossier
Registration Dossier
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EC number: 220-977-9 | CAS number: 2956-12-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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:
Referenceopen allclose all
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 <===========
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]
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