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EC number: 279-420-3 | CAS number: 80206-82-2
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:QSAR method cited as reliable in the REACH guidance
- 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:
- 4.533 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 ( 4.533 mg/l) in water. - Executive summary:
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 4.533 mg/l) in 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: QSAR method cited as reliable in the REACH guidance
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR method
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 2.437 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Substance is predicted by QSAR method to be slightly soluble ( 2.4366 mg/l) in water. - Executive summary:
Substance is predicted by QSAR method to be slightly soluble ( 2.4366 mg/l) in water.
Referenceopen allclose all
Overview of QSARs estimationsonWater Solubility of Alcohols, C12-14
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Sol: 4.533 mg/L
SMILES : CCCCCCCCCCCCO CHEM : Alcohols, C12-14 MOL FOR: C13H28 O MOL WT : 200.37
WSKOW v1.42 Results Log Kow (estimated) : 5.26 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 5.26 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 -------------------- ----- Alcohol, aliphatic 0.510 Log Water Solubility (in moles/L) : -4.645 Water Solubility at 25 deg C (mg/L): 4.533 |
Valid with restrictions (2); QSAR method; Estimated values |
WSKOW v1.42 |
Overview of QSARs estimationsonWater Solubility of Alcohols, C12-14
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Sol (v1.01 est): 2.4366 mg/L
SMILES : CCCCCCCCCCCCO CHEM : Alcohols, C12-14 MOL FOR: C13 H28 O MOL WT : 200.37 COEFF | VALUE -CH3 [aliphatic carbon] |-0.3213 | -0.3213 -CH2- [aliphatic carbon] |-0.5370 | -6.4442 -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 Const | | Equation Constant | 0.2492 Log Water Sol (moles/L) at 25 dec C = -4.9150 Water Solubility (mg/L) at 25 dec C = 2.4366
|
Valid with restrictions (2); QSAR method; Estimated values |
WATERNT (v.1.01) |
Description of key information
Substance is predicted by QSAR method to be slightly soluble ( 2.4366 mg/l) in water.
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 4.533 mg/l) in water.
Key value for chemical safety assessment
- Water solubility:
- 2.437 mg/L
- at the temperature of:
- 25 °C
Additional information
Substance is predicted by QSAR method to be slightly soluble ( 2.4366 mg/l) in water.
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 4.533 mg/l) in water.
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