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Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
6 July 2021
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
EpiSuite v4.1; OECD QSAR Toolbox v4.4

2. MODEL (incl. version number)
HENRYWIN v3.20

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C=CCOC(=O)OCCOCCOC(=O)OCC=C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Data source

Referenceopen allclose all

Reference Type:
other: QSAR software
Title:
Unnamed
Year:
2020
Reference Type:
other: software
Title:
Unnamed
Year:
2012

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSAR R.6, May 2008
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite v4.1; OECD QSAR Toolbox v4.4
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
no
Remarks:
not applicable

Test material

Constituent 1
Chemical structure
Reference substance name:
Diallyl 2,2'-oxydiethyl dicarbonate
EC Number:
205-528-7
EC Name:
Diallyl 2,2'-oxydiethyl dicarbonate
Cas Number:
142-22-3
Molecular formula:
C12H18O7
IUPAC Name:
3-({[2-(2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethoxy)ethoxy]carbonyl}oxy)prop-1-ene
Specific details on test material used for the study:
C=CCOC(=O)OCCOCCOC(=O)OCC=C

Results and discussion

Henry's Law constant H
H:
0.019 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: atmospheric pressure is assumed

Applicant's summary and conclusion

Conclusions:
Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 0.0188 E-002 Pa*m³*mol-1 was calculated for the active substance Diallyl-2,2`-oxydiethyl dicarbonate at 25 °C.
Executive summary:

The distribution of Diallyl-2,2`-oxydiethyl dicarbonate between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the active substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.20).

Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 0.0188 Pa*m3*mol-1was calculated for Diallyl-2,2`-oxydiethyl dicarbonate at 25 °C.