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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer reviewed handbook
Principles of method if other than guideline:
Experimental result
GLP compliance:
not specified
Remarks on result:
other: no details given.
Details on results:
Test substance is infinitely soluble in water
Conclusions:
Interpretation of results: miscible
Test substance is infinitely soluble in water
Executive summary:

Test substance is infinitely soluble in water

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer reviewed handbook
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Principles of method if other than guideline:
Experimental result
GLP compliance:
not specified
Remarks on result:
other: no details given
Details on results:
Test substance is soluble in water
Conclusions:
Interpretation of results: very soluble (> 10000 mg/L)
Test substance is soluble in water
Executive summary:

Test substance is soluble in water

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2020-03-30
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:
1. SOFTWARE

Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
WSKOWWIN v 1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(NCC1)C1, see also section 'Test Material'

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
EpiSuite v4.11
- Model(s) used: WSKOWWIN v1.42
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
O=C(NCC1)C1
Water solubility:
679.7 g/L
Temp.:
20 °C
pH:
ca. 7
Details on results:
A water solubility of 679.7 g/L was calculated base on an experimental logKow of -0.85.
Conclusions:
Interpretation of results: very soluble (> 10000 mg/L)
A water solubility of 679.7 g/L was calculated base on a logKow of -0.85.
Executive summary:

Water solubility was estimated with EPIWin software tool WSKOW v.1.42 of US-EPA.

A water solubility of 679.7 g/L was calculated base on a logKow of -0.85.

Description of key information

Test substance is completely miscible in water.

Key value for chemical safety assessment

Water solubility:
679.7 g/L
at the temperature of:
20 °C

Additional information

A value of 679.7 g/L is given by Riddick, J.A., Bunger, W.B., and Sakano, T.K. (1985) and also cited in the peer-reviewed databases HSDB and GESTIS (2010).

All other sources give values of a water solubility of >> 10 g/L.  EPIsuite covers values from 6.797e+005 mg/L to 1E+006 mg/L (20 °C) (miscible).