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

Principles of method if other than guideline:

Henry's law constant was calculated using both the solubility in water and the critical micelle concentration (CMC).

GLP compliance:

not specified

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:

The estimated HLC based on solubility in water was calculated to be <1.1E-11 atm-m3/mol or 1.1E-06 Pa m3/moL and the the HLC based on critical micelle concentration was calculated to be <6.4E-09 atm-m3/mol or 6.4E-04 Pa m3/moL, respectively. Based on these calculated values, the test substance was considered to be essentially non-volatile

Executive summary:

The Henry’s law constant of the test substance, C12-16 ADBAC (99.2% active) was calculated based on the water solubility and the critical micelle concentration. The estimated HLC based on solubility in water was calculated to be <1.1E-11 atm-m3/mol or 1.1E-06 Pa m3/moL and the the HLC based on critical micelle concentration was calculated to be <6.4E-09 atm-m3/mol or 6.4E-04 Pa m3/moL, respectively. Based on these calculated values, the test substance was considered to be essentially non-volatile (Breckelmans, 2012).  

Description of key information

The HLC values based on CMC and water solubility were calculated to be 6.4E-041 and 1.1E-06 Pa m3/moL at 20°C

Key value for chemical safety assessment

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

0.001

at the temperature of:

20 °C

Additional information

The Henry’s law constant of the test substance, C12-16 ADBAC (99.2% active) was calculated based on the water solubility and the critical micelle concentration. The estimated HLC based on solubility in water was calculated to be <1.1E-11 atm-m3/mol or 1.1E-06 Pa m3/moL and the the HLC based on critical micelle concentration was calculated to be <6.4E-09 atm-m3/mol or 6.4E-04 Pa m3/moL, respectively. Based on these calculated values, the test substance was considered to be essentially non-volatile (Breckelmans, 2012).