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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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
