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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:
key study
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:
- 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.
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals.
Principles of method if other than guideline:
The Henry's law constant (HLC) value was calculated using HENRYWIN v3.20 program of EPISuite v 4.1.
Specific details on test material used for the study:
- Name of test material: Quaternary ammonium compounds, (C16-18 and C18-unsatd. alkyl) trimethyl, chlorides (i.e., tallow alkyl trimethyl ammonium chloride)
-Alkyl chain composition:
C12: ≤5%
C14: ≤5%
C16: 10 to 35%
C18: 10 to 35%
C18’: 20 to 50%
C18”: ≤10%
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: 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)

C12

0.05

263.9

0.000189466

6.29E-02

9.42E-11

5.92E-12

C14

0.05

291.95

0.000171262

5.68E-02

1.66E-10

9.43E-12

C16

0.23

320.01

0.000718728

2.38E-01

2.93E-10

6.99E-11

C18

0.22

348.06

0.000632075

2.10E-01

5.16E-10

1.08E-10

C18'

0.35

346.04

0.001011444

3.36E-01

4.54E-10

1.52E-10

C18"

0.1

344.03

0.000290672

9.65E-02

3.99E-10

3.85E-11

 

∑1.00

 

∑0.003013646

∑1.00E+00

 

∑3.84E-10

Result Details:

1. C12: Quaternary ammonium compound, C12-alkyltrimethyl,chloride

 

      Bond Est : 9.42E-011 atm-m3/mole (9.55E-006 Pa-m3/mole)

SMILES : CCCCCCCCCCCCN(CL)(C)(C)(C)

MOL FOR: C15 H34 CL1 N1

MOL WT : 263.90

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 34 Hydrogen to Carbon (aliphatic) Bonds  |        | -4.0690

 FRAGMENT | 11 C-C                                   |        | 1.2793

 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 | 8.414

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

HENRYs LAW CONSTANT at 25 deg C = 9.42E-011 atm-m3/mole

                               = 3.85E-009 unitless

                               = 9.55E-006 Pa-m3/mole

 

  2. C14: Quaternary ammonium compound, C14-alkyltrimethyl,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

 

3. C16: Quaternary ammonium compound, C16-alkyltrimethyl,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

 

4. C18: Quaternary ammonium compound, C18-alkyltrimethyl,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

 

5. C18’: Quaternary ammonium compound, C18’-alkyltrimethyl,chloride

 

      Bond Est : 4.54E-010 atm-m3/mole (4.60E-005 Pa-m3/mole)

    

 

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)(C)(C)(C)

MOL FOR: C21 H44 CL1 N1

MOL WT : 346.04

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

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

 HYDROGEN |  2 Hydrogen to Carbon (olefinic) Bonds   |        | -0.2010

 FRAGMENT | 14 C-C                                   |        | 1.6283

 FRAGMENT |  2 C-Cd                                  |        | 0.1269

 FRAGMENT |  4 C-N                                   |        | 5.2040

 FRAGMENT |  1 Cd=Cd                                 |        | 0.0000

 FRAGMENT |  1 N-CL                                  | ESTIMATE| 0.0000

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

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 7.732

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

HENRYs LAW CONSTANT at 25 deg C = 4.54E-010 atm-m3/mole

                               = 1.85E-008 unitless

                               = 4.60E-005 Pa-m3/mole

 

6. C18”: Quaternary ammonium compound, C18”- alkyltrimethyl,chloride

 

      Bond Est : 3.99E-010 atm-m3/mole (4.04E-005 Pa-m3/mole)

     

 

SMILES : CCCCCCCCC=CCCCC=CCCCN(CL)(C)(C)(C)

MOL FOR: C21 H42 CL1 N1

MOL WT : 344.03

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

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

 HYDROGEN |  4 Hydrogen to Carbon (olefinic) Bonds   |        | -0.4019

 FRAGMENT | 11 C-C                                   |        | 1.2793

 FRAGMENT |  4 C-Cd                                  |        | 0.2538

 FRAGMENT |  4 C-N                                   |        | 5.2040

 FRAGMENT |  2 Cd=Cd                                 |        | 0.0000

 FRAGMENT |  1 N-CL                                  | ESTIMATE| 0.0000

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

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 7.787

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

HENRYs LAW CONSTANT at 25 deg C = 3.99E-010 atm-m3/mole

                               = 1.63E-008 unitless

                               = 4.04E-005 Pa-m3/mole

 

Conclusions:
The Henry’s law constant was calculated to be 3.84 x 10-10 atm-m3/mole (i.e., equivalent to 0.0000389 Pa-m3/mole).
Executive summary:

The Henry’s law constant (HLC) of C16-18 and C18-unsatd. TMAC 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 and was found to be 3.84 x 10-10 atm-m3/mole (i.e., equivalent to 0.0000389 Pa-m3/mole) (US EPA, 2012b), indicating that the substance is non-volatile.

Description of key information

The Henry’s law constant was calculated to be 3.84 x 10-10 atm-m3/mole (i.e., equivalent to 0.0000389 Pa-m3/mole).

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 Henry’s law constant (HLC) of C16-18 and C18-unsatd. TMAC was estimated by 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 and was found to be 3.84 x 10-10atm-m3/mole (i.e., equivalent to 0.0000389 Pa-m3/mole) (US EPA, 2012). Based on this data, the substance is considered to be non-volatile.