Registration Dossier

Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
Modelled data provided. Sufficient for assessment.

Data source

Reference
Reference Type:
other: modelled data
Title:
EPISUITE 4.1 Results for F-37
Author:
U.S. EPA
Year:
2018
Bibliographic source:
U.S. EPA
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled results using acceptable model.
GLP compliance:
no
Type of method:
other: Modelled data

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid

Results and discussion

Vapour pressure
Temp.:
25 °C
Vapour pressure:
0.003 Pa
Remarks on result:
not measured/tested

Any other information on results incl. tables

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1

CHEM : F-37

MOL FOR: C14 H17 N1 O4

MOL WT : 263.30

------------------------ SUMMARY MPBVP v1.43 --------------------

Vapor Pressure Estimations (25 deg C):

(Using BP: 383.89 deg C (estimated))

(Using MP: 134.72 deg C (estimated))

VP: 4.56E-007 mm Hg (Antoine Method)

: 6.08E-005 Pa (Antoine Method)

VP: 1.61E-006 mm Hg (Modified Grain Method)

: 0.000215 Pa (Modified Grain Method)

VP: 3.41E-006 mm Hg (Mackay Method)

: 0.000454 Pa (Mackay Method)

Selected VP: 1.61E-006 mm Hg (Modified Grain Method)

: 0.000215 Pa (Modified Grain Method)

Subcooled liquid VP: 2.04E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00272 Pa (25 deg C, Mod-Grain method)

Applicant's summary and conclusion

Conclusions:
The estimated vapour pressure is 0.00272 Pa (25 deg C, Mod-Grain method).
Executive summary:

The vapour pressure was estimated using EPISUITE. The modeling results as follows.

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1

CHEM : F-37

MOL FOR: C14 H17 N1 O4

MOL WT : 263.30

------------------------ SUMMARY MPBVP v1.43 --------------------

Vapor Pressure Estimations (25 deg C):

(Using BP: 383.89 deg C (estimated))

(Using MP: 134.72 deg C (estimated))

VP: 4.56E-007 mm Hg (Antoine Method)

: 6.08E-005 Pa (Antoine Method)

VP: 1.61E-006 mm Hg (Modified Grain Method)

: 0.000215 Pa (Modified Grain Method)

VP: 3.41E-006 mm Hg (Mackay Method)

: 0.000454 Pa (Mackay Method)

Selected VP: 1.61E-006 mm Hg (Modified Grain Method)

: 0.000215 Pa (Modified Grain Method)

Subcooled liquid VP: 2.04E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00272 Pa (25 deg C, Mod-Grain method)