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EC number: 203-929-1 | CAS number: 112-03-8
Henry's Law constant
Administrative data
Link to relevant study record(s)
- 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.
- 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).
Reference
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
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).
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