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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Referenceopen allclose all

Reference Type:
other: Authoritative data base
Title:
Danish QSAR study for CAS No.: 96-93-5
Author:
Danish EPA Model
Year:
2012
Bibliographic source:
QSAR predictions by Danish Environmental Protection Agency (EPA)model powered by OASIS database; EPI Suite (HENRYWIN) Various versions of EPI Suite dating back from 1990-2004
Reference Type:
other: Prediction model
Title:
Henry's law constant by EPI (Estimation Programs Interface) Suite
Author:
Sustainability Support Service (Europe) AB - estimated
Year:
2011
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
Guideline:
other:
Principles of method if other than guideline:
The Henry’s law constant is estimated by means of the bond contribution.
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
3-amino-4-hydroxy-5-nitrobenzenesulphonic acid
EC Number:
202-546-7
EC Name:
3-amino-4-hydroxy-5-nitrobenzenesulphonic acid
Cas Number:
96-93-5
Molecular formula:
C6H6N2O6S
IUPAC Name:
3-amino-4-hydroxy-5-nitrobenzenesulphonic acid
Details on test material:
- Name of test material: 3-amino-4-hydroxy-5-nitrobenzenesulphonic acid
- Molecular formula: C6H6N2O6S
- Molecular weight: 234.19
- Substance type: organic

Results and discussion

Henry's Law constant H
Remarks on result:
other: Henry's law constant: 1.15E-15 atm-m3/Mole; other details not available

Applicant's summary and conclusion

Conclusions:
Henry's law constant value of 3-amino-4-hydroxy-5-nitrobenzenesulphonic acid is estimated to be 1.15E-15 atm-m3/Mole by bond contribution
method.
Executive summary:

According to DEPA QSAR study and EPI Suite Henry's law constant value of 3-amino-4-hydroxy-5-nitrobenzenesulphonic acid is estimated to be 1.15E-15 atm-m3/Mole by bond contribution method.