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EC number: 272-221-2 | CAS number: 68784-12-3
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: (Q)SAR with the source substance ASA T16. As the substance is a the representativetheoretical structure of the target substance, this study is considered valid for read-across.
- Justification for type of information:
- QSAR prediction see attached QMRF and description under other information
- Guideline:
- other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
- Principles of method if other than guideline:
- Calculation based on WATERNT v1.01, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Water solubility:
- 0.017 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR prediction
- Conclusions:
- Interpretation of results: insoluble (< 0.1 mg/L)
The water solubility was estimated to be 0.017474 mg/L at 25°C. - Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: (Q)SAR with the source substance CAS 53520-67-5. As the tested substance is a component of the target substance, this study is considered valid for read-across.
- Justification for type of information:
- QSAR prediction see attached QMRF and description under other information
- Guideline:
- other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
- Principles of method if other than guideline:
- Calculation based on WATERNT v1.01, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR prediction
- Conclusions:
- Interpretation of results: insoluble (< 0.1 mg/L)
The water solubility was estimated to be 0.000040711 mg/L at 25°C. - Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: (Q)SAR with the source substance CAS 28777-98-2. As the tested substance is a component of the target substance, this study is considered valid for read-across.
- Justification for type of information:
- QSAR prediction see attached QMRF and description under other information
- Guideline:
- other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
- Principles of method if other than guideline:
- Calculation based on WATERNT v1.01, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR prediction
- Conclusions:
- Interpretation of results: insoluble (< 0.1 mg/L)
The water solubility was estimated to be 0.00044701 mg/L at 25°C. - Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: (Q)SAR with the source substance CAS 32072-96-1. As the tested substance is a component of the target substance, this study is considered valid for read-across.
- Justification for type of information:
- QSAR prediction see attached QMRF and description under other information
- Guideline:
- other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
- Principles of method if other than guideline:
- Calculation based on WATERNT v1.01, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Water solubility:
- 0.005 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR prediction
- Conclusions:
- Interpretation of results: insoluble (< 0.1 mg/L)
The water solubility was estimated to be 0.0048767 mg/L at 25°C.
Referenceopen allclose all
WATERNT Program (v1.01) Results:
===============================
Water Sol (v1.01 est): 0.017474 mg/L
SMILES : O=C1C(C(C=CCCCCCCC)CCCCCC)CC(=O)O1
CHEM :
MOL FOR: C20 H34 O3
MOL WT : 322.49
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425
Frag | 11 | -CH2- [aliphatic carbon] |-0.5370 | -5.9072
Frag | 2 | -CH [aliphatic carbon] |-0.5285 | -1.0570
Frag | 2 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.7292
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515
Frag | 1 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.3308
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -7.2661
Water Solubility (mg/L) at 25 dec C = 0.017474
pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
WATERNT Program (v1.01) Results:
===============================
Water Sol (v1.01 est): 4.0711e-005 mg/L
SMILES : O=C1OC(=O)CC1CCCCCCCCCCCCCCCCCCC=C
CHEM :
MOL FOR: C24 H42 O3
MOL WT : 378.60
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 18 | -CH2- [aliphatic carbon] |-0.5370 | -9.6663
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285
Frag | 1 | =CH2 [olefinic carbon] |-0.4789 | -0.4789
Frag | 1 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.3646
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515
Frag | 1 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.3308
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -9.9685
Water Solubility (mg/L) at 25 dec C =4.0711e-005
pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
WATERNT Program (v1.01) Results:
===============================
Water Sol (v1.01 est): 0.00044701 mg/L
SMILES : O=C1OC(=O)CC1CCCCCCCCCCCCCCCCC=C
CHEM :
MOL FOR: C22 H38 O3
MOL WT : 350.55
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 16 | -CH2- [aliphatic carbon] |-0.5370 | -8.5923
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285
Frag | 1 | =CH2 [olefinic carbon] |-0.4789 | -0.4789
Frag | 1 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.3646
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515
Frag | 1 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.3308
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -8.8944
Water Solubility (mg/L) at 25 dec C =0.00044701
pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
WATERNT Program (v1.01) Results:
===============================
Water Sol (v1.01 est): 0.0048767 mg/L
SMILES : O=C1OC(=O)CC1CCCCCCCCCCCCCCC=C
CHEM :
MOL FOR: C20 H34 O3
MOL WT : 322.49
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 14 | -CH2- [aliphatic carbon] |-0.5370 | -7.5183
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285
Frag | 1 | =CH2 [olefinic carbon] |-0.4789 | -0.4789
Frag | 1 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.3646
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515
Frag | 1 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.3308
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -7.8204
Water Solubility (mg/L) at 25 dec C =0.0048767
pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Description of key information
Water solubility: 0.017474 - 0.000040711 mg/L (QSAR)
Key value for chemical safety assessment
- Water solubility:
- 0.017 mg/L
- at the temperature of:
- 25 °C
Additional information
The substance was is hydrolytically unstable as noted in a pre-testing on water solubility prior to a final OECD 105 study. This property was also verified by a hydrolysis study, where the substance showed almost complete hydrolysis within 14 h under physiological conditions.
Therefore, water solubility was estimated in a weight-of-evidence approach from the calculated values of the containing compounds and a representative theoretical structure which were found to be in the range of 0.017474 - 0.000040711 mg/L. The value of 0.017474 mg/L is used for risk assessment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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