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EC number: 220-977-9 | CAS number: 2956-12-9
Water solubility
Administrative data
Link to relevant study record(s)
- 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 (WATERNT(v.1.01))
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 5.672 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WATERNT(v.1.01)
- Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
Substance is predicted by QSAR method to be slightly soluble ( 5.6719 mg/l) with water - Executive summary:
A QSAR method predicts that the substance is slightly soluble (0.1-100 mg/L) with water.
- 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:
- 59.63 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WSKOW v1.42
- Conclusions:
- Interpretation of results (migrated information):slightly soluble (0.1-100 mg/L
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water - Executive summary:
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water
Referenceopen allclose all
Overview of QSARs estimations onWater Solubility of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE
Method
|
Results |
Remarks |
Reference |
|
QSAR estimate |
Water Solubility (mg/L) at 25 dec C = 5.6719 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 TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE -CH3 [aliphatic carbon] |-0.3213 | -0.3213 -CH2- [aliphatic carbon] |-0.5370 | -2.6851 =CH2 [olefinic carbon] |-0.4789 | -0.4789 =CH- or =C< [olefinc carbon] |-0.3646 | -0.3646 -S- [aliphatic attach] |-0.0993 | -0.0993 -C(=S)-O [aliphatic attach] |-0.8568 **| -0.8568 Const | | Equation Constant | | 0.2492 - NOTE | | An estimated coefficient (**) used Log Water Sol (moles/L) at 25 dec C = -4.5566 Water Solubility (mg/L) at 25 dec C = 5.6719 |
Valid with restrictions (2); QSAR method; Estimated values |
WATERNT(v.1.01) |
|
Overview of QSARs estimations onWater Solubility of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Sol: 59.63 mg/L
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 WSKOW v1.42 Results Log Kow (estimated) : 3.33 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 3.33 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) : -3.535 Water Solubility at 25 deg C (mg/L): 59.63
|
Valid with restrictions (2); QSAR method; Estimated values |
WSKOW v1.42
|
Description of key information
Substance is predicted by QSAR method to be slightly soluble ( 5.6719 mg/l) with water
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water
Interpretation of results: slightly soluble (0.1-100 mg/L)
Key value for chemical safety assessment
- Water solubility:
- 5.672 mg/L
- at the temperature of:
- 25 °C
Additional information
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