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Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2011
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:
QSAR prediction: Well recognised QSAR considered reliable by OECD.
Qualifier:
according to guideline
Guideline:
other: QSAR model
Principles of method if other than guideline:
Using the Henry WIN v3.20 QSAR model, HENRYs LAW CONSTANT at 25 deg C was established.
GLP compliance:
no
Remarks:
not applicable. QSAR model
H:
0 Pa m³/mol
Temp.:
25 °C
Atm. press.:
101 325 Pa
Remarks on result:
other: HENRYs LAW CONSTANT at 25 deg C = 1.093E-010 atm-m3/mole= 1.108E-005 Pa-m3/mole

HENRYWIN v3.20 Results

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

HYDROGEN | 50 Hydrogen to Carbon (aliphatic) Bonds | | -5.9838

HYDROGEN | 8 Hydrogen to Carbon (aromatic) Bonds | | -1.2344

FRAGMENT | 22 C-C | | 2.5587

FRAGMENT | 2 C-Car | | 0.3239

FRAGMENT | 12 Car-Car | | 3.1657

FRAGMENT | 2 Car-S | | 1.2690

FRAGMENT | 2 O-S | ESTIMATE| 0.4200

FRAGMENT | 4 O=S (sulfone-type) | ESTIMATE| 4.2000

FRAGMENT | MISSING Value for: O-Ca

FRAGMENT | MISSING Value for: O-Ca

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE *** INCOMPLETE| 4.719

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

| 2 CH3 (X) | | -1.24

| 20 CH2 (C)(C) | | -3.00

| 2 CH2 (C)(Car) | | -0.38

| 8 Car-H (Car)(Car) | | 0.88

| 2 Car (C)(Car)(Car) | | 1.40

| 2 Car (Car)(Car)(S) | | -0.50

| MISSING Value for: S (=O)(=O)(O)(Car)

| MISSING Value for: O (??)(S)

| MISSING Value for: UNTYPED(O)(O)

| MISSING Value for: O (S)(??)

| MISSING Value for: S (=O)(=O)(Car)(O)

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | -2.84

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.093E-010 atm-m3/mole (1.108E-005 Pa-m3/mole)

VP: 4.18E-021 mm Hg (source: MPBPVP)

WS: 3.48E-011 mg/L (source: WSKOWWIN)

 

 

 

 

 

 

 

Conclusions:
The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
Executive summary:

The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

Description of key information

The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010  atm-m3/mole ( (1.108E-005 Pa-m3/mole)  , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0
at the temperature of:
25 °C

Additional information

The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

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