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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

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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).