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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
not applicable
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: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR method (WSKOW v1.42)
GLP compliance:
no
Remarks:
QSAR method
Type of method:
other: QSAR
Water solubility:
114.4 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: WSKOW v1.42

Overview of QSARs estimations on Water Solubility of O-isopropyl ethylthiocarbamate(IPETC)

Method

 

Results

Remarks

Reference

QSAR estimate

Water Sol: 114.4 mg/L

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

WSKOW v1.42

Results

Log Kow (estimated) : 3.32

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 3.32

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -3.109

Water Solubility at 25 deg C (mg/L): 114.4

 

Valid with restrictions (2);

QSAR method;

Estimated values

 WSKOW v1.42

 

 

Conclusions:
Interpretation of results : moderately soluble (100-1000 mg/L)
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble 114.4 mg/l ( 100-1000 mg/l) with water.
Executive summary:

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble 114.4 mg/l ( 100-1000 mg/l) with water.

Description of key information

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble 114.4 mg/l ( 100-1000 mg/l) with water.
Substance is predicted by QSAR method to be soluble( 1673.6 mg/l) with water

Key value for chemical safety assessment

Water solubility:
114.4 mg/L
at the temperature of:
25 °C

Additional information

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble 114.4 mg/l ( 100-1000 mg/l) with water.

Substance is predicted by QSAR method to be soluble( 1673.6 mg/l) with water