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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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.