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Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: See 'Justification for type of information'
Justification for type of information:
- Henry's law constant (HLC) values estimated by HENRYWIN v3.20, which uses validated bond contribution methodology
- The test substance was found to fall in the applicability domain of this method and results are adequate for the purpose of classification and labelling and/or risk assessment.
Reference:
Composition 1
Principles of method if other than guideline:
The Henry's law constant (HLC) value was calculated using HENRYWIN v3.20 program of EPIWEB v 4.1.
Test material information:
Composition 1
Key result
H:
0 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 atm
Remarks on result:
other: weighted average value calculated using the ‘bond method’ of HENRYWIN v3.20 program.

Table 1. Calculation details

Alkyl chain

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction Xi = (mi/Mi)/Σ(mi/Mi)

Estimated HLC (atm-m3/mole) (using bond method; HENRYWIN v3.20)

Estimated HLC mole fraction (HLC x Xi)

C14

0.01

291.95

3.42524E-05

1.19E-02

1.66E-10

1.97E-12

C16

0.05

320.01

0.000156245

5.42E-02

2.93E-10

1.59E-11

C18

0.90

348.06

0.002585761

8.97E-01

5.16E-10

4.63E-10

C20

0.04

376.12

0.000106349

3.69E-02

9.09E-10

3.35E-11

 

∑1.00

 

∑0.002882608

∑1.00E+00

 

∑5.14E-10

Result details:

1. C14: 1-Tetradecanaminium, N,N,N-trimethyl-, chloride

Bond Est : 1.66E-010 atm-m3/mole (1.68E-005 Pa-m3/mole)

SMILES : CCCCCCCCCCCCCCN(CL)(C)(C)C

MOL FOR: C17 H38 CL1 N1

MOL WT : 291.95

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 38 Hydrogen to Carbon (aliphatic) Bonds  |        | -4.5477

 FRAGMENT | 13 C-C                                   |        | 1.5120

 FRAGMENT |  4 C-N                                   |        | 5.2040

 FRAGMENT |  1 N-CL                                  | ESTIMATE| 0.0000

 FACTOR  |  * Quaternary ammonium-type cmpd         | ESTIMATE| 6.0000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 8.168

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

HENRYs LAW CONSTANT at 25 deg C = 1.66E-010 atm-m3/mole

                               = 6.79E-009 unitless

                               = 1.68E-005 Pa-m3/mole

 

2. C16: 1-Hexadecanaminium, N,N,N-trimethyl-, chloride

Bond Est : 2.93E-010 atm-m3/mole (2.97E-005 Pa-m3/mole)

SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)C

MOL FOR: C19 H42 CL1 N1

MOL WT : 320.01

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 42 Hydrogen to Carbon (aliphatic) Bonds  |        | -5.0264

 FRAGMENT | 15 C-C                                   |        | 1.7446

 FRAGMENT |  4 C-N                                   |        | 5.2040

 FRAGMENT |  1 N-CL                                  | ESTIMATE| 0.0000

 FACTOR  |  * Quaternary ammonium-type cmpd         | ESTIMATE| 6.0000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 7.922

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

HENRYs LAW CONSTANT at 25 deg C = 2.93E-010 atm-m3/mole

                               = 1.20E-008 unitless

                               = 2.97E-005 Pa-m3/mole

 

3. C18: 1-Octadecanaminium, N,N,N-trimethyl-, chloride

Bond Est : 5.16E-010 atm-m3/mole (5.23E-005 Pa-m3/mole)

SMILES : CCCCCCCCCCCCCCCCCCN(CL)(C)(C)C

MOL FOR: C21 H46 CL1 N1

MOL WT : 348.06

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 46 Hydrogen to Carbon (aliphatic) Bonds  |        | -5.5051

 FRAGMENT | 17 C-C                                   |        | 1.9772

 FRAGMENT |  4 C-N                                   |        | 5.2040

 FRAGMENT |  1 N-CL                                  | ESTIMATE| 0.0000

 FACTOR  |  * Quaternary ammonium-type cmpd         | ESTIMATE| 6.0000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 7.676

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

HENRYs LAW CONSTANT at 25 deg C = 5.16E-010 atm-m3/mole

                               = 2.11E-008 unitless

                               = 5.23E-005 Pa-m3/mole

 

4. C20: 1-Eicosanaminium, N,N,N-trimethyl-, chloride

Bond Est : 9.09E-010 atm-m3/mole (9.21E-005 Pa-m3/mole)

SMILES : CCCCCCCCCCCCCCCCCCCCN(CL)(C)(C)C

MOL FOR: C23 H50 CL1 N1

MOL WT : 376.12

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

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

 FRAGMENT | 19 C-C                                   |        | 2.2098

 FRAGMENT |  4 C-N                                   |        | 5.2040

 FRAGMENT |  1 N-CL                                  | ESTIMATE| 0.0000

 FACTOR  |  * Quaternary ammonium-type cmpd         | ESTIMATE| 6.0000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 7.430

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

HENRYs LAW CONSTANT at 25 deg C = 9.09E-010 atm-m3/mole

                               = 3.72E-008 unitless

                               = 9.21E-005 Pa-m3/mole

Conclusions:
Under the study conditons, the Henry’s law constant was calculated to be 5.21E-05 Pa-m3/mole (corresponding to 5.14E-10 atm-m3/mole), indicating that the test substance was non-volatile.
Executive summary:

A study was conducted to determine the Henry’s law constant (HLC) of the test substance according to a calculation method. This constant was estimated using the HENRYWIN v3.20 model. The method uses valid 'Bond contribution values', which are determined for 59 chemical bonds by a least-square analysis of HLCs for 345 organic compounds. The HLC was finally calculated on a weighted-average basis using the mole fractions of the individual components. The Henry’s law constant was calculated to be 5.21E-05 Pa-m3/mole (corresponding to 5.14E-10 atm-m3/mole), indicating that the test substance is non-volatile (US EPA, 2012).

Description of key information

Key value for chemical safety assessment

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

Additional information

A study was conducted to determine the Henry’s law constant (HLC) of the test substance according to a calculation method. This constant was estimatedusing the HENRYWIN v3.20 model. The method uses valid 'Bond contribution values', which are determined for 59 chemical bonds by a least-square analysis of HLCs for 345 organic compounds. The HLC was finally calculated on a weighted-average basis using the mole fractions of the individual components. The Henry’s law constant was calculated to be 5.21E-05 Pa-m3/mole (corresponding to 5.14E-10 atm-m3/mole), indicating that the test substance is non-volatile (US EPA, 2012).