Registration Dossier
Registration Dossier
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EC number: 205-517-7 | CAS number: 141-98-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: (Q)SAR calculated endpoint
- 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:
- 79.22 L/kg
- Remarks on result:
- other: Estimate from MCI:
- Type:
- log Koc
- Value:
- 1.899 L/kg
- Remarks on result:
- other: Koc Estimate from MCI
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicts a Koc value of 79.22 L/kg (log Koc 1.8988)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 79.22 L/kg (log Koc 1.8988) - Executive summary:
The log of the adsorption coefficient (KOC) of Isopropyl Ethyl Thionocarbamate (IPETC ) was estimated to be log KOC = 1.8988 which is equal to a KOC value of 79.22 using the KOCWIN v2.00 QSARmethod.
This value indicates thatIsopropyl Ethyl Thionocarbamate (IPETC ) will be adsorbed by organic carbon in soil.Isopropyl Ethyl Thionocarbamate (IPETC )can be classified to be of very high mobility in soilaccording these resultsand does not have a high potential for adsorption to soil. Isopropyl Ethyl Thionocarbamate (IPETC ) adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 79.22 also suggest this conclusion.
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : O(C(=NCC)S)C(C)C
CHEM : Carbamothioic acid, ethyl-, O-(1-methylethyl) ester
MOL FOR: C6 H13 N1 O1 S1
MOL WT : 147.24
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.164
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.7704
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
Corrected Log Koc .................................. : 1.8988
Estimated Koc: 79.22 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 3.32
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.7615
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
Corrected Log Koc .................................. : 2.6709
Estimated Koc: 468.7 L/kg <===========
Description of key information
The log of the adsorption coefficient (KOC) of Isopropyl Ethyl Thionocarbamate (IPETC ) was estimated to be log KOC = 1.8988 which is equal to a KOC value of 79.22 using the KOCWIN v2.00 QSAR method.
This value indicates that Isopropyl Ethyl Thionocarbamate (IPETC ) will be adsorbed by organic carbon in soil.Isopropyl Ethyl Thionocarbamate (IPETC ) 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. Isopropyl Ethyl Thionocarbamate (IPETC ) adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 79.22 also suggest this conclusion.
Key value for chemical safety assessment
- Koc at 20 °C:
- 79.22
Additional 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 Isopropyl Ethyl Thionocarbamate (IPETC ) was estimated to be log KOC = 1.8988 which is equal to a KOC value of 79.22 using the KOCWIN v2.00 QSAR method.
This value indicates that Isopropyl Ethyl Thionocarbamate (IPETC ) will be adsorbed by organic carbon in soil.Isopropyl Ethyl Thionocarbamate (IPETC ) can be classified to be of very high mobility in soilaccording these resultsand does not have a high potential for adsorption to soil. Isopropyl Ethyl Thionocarbamate (IPETC ) adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 79.22 also suggest this conclusion.
The estimated Soil Adsorption Coefficient was 79.22 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(=NCC)S)C(C)C
CHEM : Carbamothioic acid, ethyl-, O-(1-methylethyl) ester
MOL FOR: C6 H13 N1 O1 S1
MOL WT : 147.24
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.164
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.7704
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
Corrected Log Koc .................................. : 1.8988
Estimated Koc: 79.22 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 3.32
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.7615
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
Corrected Log Koc .................................. : 2.6709
Estimated Koc: 468.7 L/kg <===========
[LogKoc: 1.8988]
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