Diallyl 2,2'-oxydiethyl dicarbonate

Henry's Law constant

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

Reference

Reference 1

Reference Type:

other: QSAR software

Title:

Unnamed

Year:

2020

Reference 2

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

Test material information

Constituent 1

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.