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Administrative data

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
other information
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:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.

Data source

Reference
Reference Type:
other: (Q)SAR
Title:
Unnamed
Year:
2017

Materials and methods

Test guideline
Qualifier:
no guideline followed
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2-chloro-1,3,2-dioxaphospholane 2-oxide
EC Number:
229-560-6
EC Name:
2-chloro-1,3,2-dioxaphospholane 2-oxide
Cas Number:
6609-64-9
Molecular formula:
C2H4ClO3P
IUPAC Name:
2-chloro-1,3,2lambda5-dioxaphospholan-2-one
Test material form:
liquid

Results and discussion

Water solubility
Key result
Water solubility:
212.1 g/L
Conc. based on:
test mat.
Temp.:
25 °C
pH:
7
Remarks on result:
other: assume neutral pH
Details on results:
Water Sol from Kow (WSKOW v1.42) Results:
========================================

Water Sol: 2.121e+005 mg/L

SMILES : O1P(=O)(CL)OCC1
CHEM :
MOL FOR: C2 H4 CL1 O3 P1
MOL WT : 142.48
Water Sol from Kow (WSKOW v1.42) Results:
========================================

Water Sol: 2.121e+005 mg/L

SMILES : O1P(=O)(CL)OCC1
CHEM :
MOL FOR: C2 H4 CL1 O3 P1
MOL WT : 142.48
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : -0.48
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: -0.48

Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)

Correction(s): Value
-------------------- -----
No Applicable Correction Factors

Log Water Solubility (in moles/L) : 0.173
Water Solubility at 25 deg C (mg/L): 2.121e+005


Applicant's summary and conclusion

Conclusions:
The water solubility of the substance is estimated to be 2.121E05 mg/L, or 212.1 g/L, at 25 °C, according to EPI-Suite v. 4.11 (WSKOW v. 1.42).