Sodium N-methyltaurinate

Boiling point

Link to relevant study record(s)

Reference

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

The calculation is based on the adapted Stein and Brown method, MPBVP v1.43, using EPI Suite.

Principles of method if other than guideline:

The calculation is based on the adapted Stein and Brown method, MPBVP v1.43.

GLP compliance:

not specified

Type of method:

other: estimated by calculation

Specific details on test material used for the study:

Calculation is based on the structure of sodium N-methyltaurinate
- Name of test material (as cited in study report): Ethanesulfonic acid, 2- (methylamino)-, monosodium salt

Boiling pt.:

493.73 °C

Remarks on result:

other: Adapted Stein and Brown method

Adapted Stein and Brown method Type Num Boil description Coeff Value Group 1 -CH3 21.98 21.98 Group 2 -CH2- 24.22 48.44 Group 1 -O- (nonring) 25.16 25.16 Group 1 >NH (nonring) 45.28 45.28 Group 1 >S (=O) (=O) 171.58 171.58 Group 1 Metal (Na, K, Li) 500.00 500.00 * Equation Constant 198.18 RESULT-uncorr Boiling Point in deg Kelvin 1010.62 RESULT- corr Boiling Point in deg Kelvin 766.89 Boiling Point in deg C 493.73

Conclusions:

The predicted boiling point of sodium N-methyltaurinate is 493.73 °C.

Executive summary:

The predicted boiling point of sodium N-methyltaurinate, calculated by using the model adapted Stein and Brown method, is 493.73 °C. Nevertheless, the EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available. However, empirical studies have not been done, so that we consider the predicted value to provide a reliable approximation of the boiling point for sodium N-methyltaurinate.

Description of key information

The predicted boiling point is 493.73 °C

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

493.73 °C

Additional information

The predicted boiling point is based on the adapted Stein and Brown method. Since the boiling point could not be predicted by e. g. ChemProp models and has not been measured either, it is not possible to evaluate the estimation by calculation. Nevertheless, we consider the prediction to provide a reliable approximation, since the prediction of the melting point, which is related to the boiling point, is close to the measured value.