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Physical & Chemical properties

Water solubility

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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

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".

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

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".

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

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".

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

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".

Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
The water solubility was estimated to be 0.0048767 mg/L at 25°C.

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.