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EC number: 224-618-7 | CAS number: 4430-18-6
Henry's Law constant
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
Reference
- Reference Type:
- review article or handbook
- Title:
- Henry's Law Constant by EPI (Estimation Programs Interface) Suite
- Author:
- Sustainability Support Service (Europe) AB- estimated
- Year:
- 2 016
- 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: Modeling database
- Principles of method if other than guideline:
- EPI Suite estimation database
- GLP compliance:
- no
Test material
- Reference substance name:
- Sodium 4-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthryl)amino]toluene-3-sulphonate
- EC Number:
- 224-618-7
- EC Name:
- Sodium 4-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthryl)amino]toluene-3-sulphonate
- Cas Number:
- 4430-18-6
- Molecular formula:
- C21H15NO6S.Na
- IUPAC Name:
- sodium 2-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-5-methylbenzenesulfonate
- Reference substance name:
- Acid Violet 43
- IUPAC Name:
- Acid Violet 43
- Details on test material:
- - Name of test material (as cited in study report): Acid Violet 43- Molecular formula (if other than submission substance): C21H15NO6S.Na- Molecular weight (if other than submission substance): 431.399 g/mol- Substance type: Organic- Physical state: No data available- Purity: No data available- Impurities (identity and concentrations): No data available
Constituent 1
Constituent 2
Results and discussion
Henry's Law constant H
- H:
- 0
- Temp.:
- 25 °C
- Remarks on result:
- other: 4.26E-015 Pa m³/mol
Any other information on results incl. tables
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 3 Hydrogen to Carbon (aliphatic) Bonds | | -0.3590
HYDROGEN | 9 Hydrogen to Carbon (aromatic) Bonds | | -1.3886
HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318
HYDROGEN | 1 Hydrogen to Nitrogen Bonds | | 1.2835
FRAGMENT | 1 C-Car | | 0.1619
FRAGMENT | 18 Car-Car | | 4.7485
FRAGMENT | 1 Car-OH | | 0.5967
FRAGMENT | 4 Car-CO | | 4.9549
FRAGMENT | 1 Car-S | | 0.6345
FRAGMENT | 2 Car-N | | 1.4608
FRAGMENT | 1 O-S | ESTIMATE| 0.2100
FRAGMENT | 2 O=S (sulfone-type) | ESTIMATE| 2.1000
FRAGMENT | 1 O-Na | ESTIMATE| 3.2300
FACTOR | 1 ortho-C(=O) to -OH | | -3.1000
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 17.765
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 4.20E-020 atm-m3/mole
= 1.72E-018 unitless
= 4.26E-015 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 2 Car (N)(Car)(Car) | ESTIMATE | -1.00
| 1 CH3 (X) | | -0.62
| 9 Car-H (Car)(Car) | | 0.99
| 1 Car (C)(Car)(Car) | | 0.70
| 1 Car (Car)(Car)(O) | | -0.43
| 1 Car (Car)(Car)(S) | | -0.25
| 4 Car (Car)(Car)(CO) | | -3.36
| 1 O-H (Car) | | 4.45
| MISSING Value for: CO (Car)(Car)
| MISSING Value for: CO (Car)(Car)
| MISSING Value for: NH (Car)(Car)
| MISSING Value for: S (=O)(=O)(O)(Car)
| MISSING Value for: O (Na)(S)
| MISSING Value for: UNTYPED(O)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 0.48
--------+-----------------------------------------------+------------+--------
Applicant's summary and conclusion
- Conclusions:
- The Henry's law Constant for the test material Acid Violet 43 is estimated to be 4.26E-015 Pa m3/mol at 25 deg C by the EPI Suite estim
- Executive summary:
The Henry's law Constant for the test material Acid Violet 43 is estimated to be 4.26E-015 Pa m3/mol at 25 deg C by the EPI Suite estim
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