Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other: Prediction model
Title:
Henry's law constant by EPI (Estimation Programs Interface) Suite
Author:
Sustainability Support Service (Europe) AB - estimated
Year:
2016
Bibliographic source:
Estimation Programs Interface Suite™ United States Environmental Protection Agency, Washington, DC, USA. version 4.1

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
EPI Suite estimation database
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate
- Molecular formula (if other than submission substance): C18H11NO5S.Na
- Molecular weight (if other than submission substance): 375.335 g/mol
- Substance type: Organic

Results and discussion

Henry's Law constant H
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: 2.91E-015 Pa-m3/mole

Any other information on results incl. tables

--------------------------- HENRYWIN v3.20 Results --------------------------

----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN | 1 Hydrogen to Carbon (aliphatic) Bonds | | -0.1197

HYDROGEN | 9 Hydrogen to Carbon (aromatic) Bonds | | -1.3886

FRAGMENT | 1 C-Car | | 0.1619

FRAGMENT | 2 C-CO | | 3.4114

FRAGMENT | 15 Car-Car | | 3.9571

FRAGMENT | 2 Car-CO | | 2.4775

FRAGMENT | 2 Car-Nar | | 3.2564

FRAGMENT | 1 Car-S | | 0.6345

FRAGMENT | 1 O-S | ESTIMATE| 0.2100

FRAGMENT | 2 O=S (sulfone-type) | ESTIMATE| 2.1000

FRAGMENT | 1 O-Na | ESTIMATE| 3.2300

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 17.931

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 2.87E-020 atm-m3/mole

= 1.17E-018 unitless

= 2.91E-015 Pa-m3/mole

Applicant's summary and conclusion

Conclusions:
The Henry's law Constant for the test material sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate is estimated to be 2.91E-015 Pa-m3/mole at 25 deg C by the EPI Suite estimation program.
Executive summary:

The Henry's law Constant for the test material sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate is estimated to be 2.91E-015 Pa-m3/mole at 25 deg C by the EPI Suite estimation program.