Quaternary ammonium compounds, benzyl C12-C16 (even numbered)-alkyldimethyl chlorides

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From July 18, 2011 to April 23, 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: calculated using both the solubility in water and the critical micelle concentration (CMC)

Qualifier:

no guideline followed

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): C12-16 alkyldimethylbenzylammonium chloride (BKC)
- Molecular formula: Cn+9 H2n+14 N Cl (n=12-16)
- CAS no. : 68424-85-1
- Molecular weight: 352.5
- Substance type: Solid
- Physical state: White powder with lumps (determined at NOTOX)
- Analytical purity: 99.24 + 0.0676 % w/w (C12-BKC: 73.803%, C14-BKC:25.300%, C16-BKC: 0.132%)
- Method used for analysis: LC-MS/MS and GC-MS (external standard)
- Composition of test material, percentage of components: Refer to the attached background materail for details
- Purity test date: 20 December, 2011
- Lot/batch No.: 667S0002
- Expiration date of the lot/batch: 16 August, 2012
- Stability under test conditions: Stable
- Storage condition of test material: At room temperature in the dark in desiccator
- Study specific test substance information: stored in desiccator above P2O5 and substance was handeled in nitrogen environment in glovebox
- Other:
- Chemical name: Benzyl(C12-C16-alkyl)dimethylazanium chloride

Key result

H:

0 Pa m³/mol

Temp.:

20 °C

Remarks on result:

other: estimated to be <1.1E-11 atm x m3/moL

Remarks:

using the WS at 20°C

Key result

H:

0.001 Pa m³/mol

Temp.:

20 °C

Remarks on result:

other: estimated to be <6.4E-09 atm x m3/moL

Remarks:

using the CMC

The molecular weight of the test substance was calculated to be (73.803/100) x 399.99 + (25.300/100) x 368.04 + (0.132/100) x 396.09 = 344.6 g/mol.

- Using a vapour pressure of 1.5E-03 Pa = 1.5E-08 atm (at 20°C) determined during NOTOX project 499392, using a water solubility of 455 g/L = 1.32E03 mol/m3 supplied by the sponsor, the Henry’s law constant of the test substance was estimated to be <1.1E-11 atm.m3/mol.

- Using a critical micelle concentration of 0.81 g/L = 2.35 mol/m3 supplied by the sponsor, the Henry’s law constant of the test substance was estimated to be <6.4E-09 atm.m3/mol (corresponding to 6.4E-04 Pa m3/mol).

If the Henry’s law constant is 3.0E-07 atm.m3/mol, the test substance is less volatile than water and the concentration will increase when water evaporates. The test substance is considered essentially non-volatile.

Conclusions:

Under the study conditions, the estimated Henry's law constant of the test substance based on its solubility in water was calculated to be <1.1E-11 atm-m3/mol or 1.1E-06 Pa m3/moL and the Henry's law constant based on its critical micelle concentration was calculated to be <6.4E-09 atm-m3/mol or 6.4E-04 Pa m3/moL, respectively. Hence, the test substance was considered to be essentially non-volatile.

Executive summary:

A study was conducted to determine the Henry's law constant of the test substance according to the water solubility and the critical micelle concentration. Under the study conditions, the estimated Henry's law constant based on solubility in water was calculated to be <1.1E-11 atm-m3/mol or 1.1E-06 Pa m3/moL and the Henry's law constant based on critical micelle concentration was calculated to be <6.4E-09 atm-m3/mol or 6.4E-04 Pa m3/moL, respectively. Hence, the test substance was considered to be essentially non-volatile (Breckelmans, 2012).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):

0

at the temperature of:

20 °C

Additional information

A study was conducted to determine the Henry's law constant of the test substance according to the water solubility and the critical micelle concentration. Under the study conditions, the estimated Henry's law constant based on solubility in water was calculated to be <1.1E-11 atm-m3/mol or 1.1E-06 Pa m3/moL and the Henry's law constant based on critical micelle concentration was calculated to be <6.4E-09 atm-m3/mol or 6.4E-04 Pa m3/moL, respectively. Hence, the test substance was considered to be essentially non-volatile (Breckelmans, 2012).