N-[3-(triethoxysilyl)propyl]ethylenediamine

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

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

Principles of method if other than guideline:

The result was obtained using an appropriate QSAR method (see QMRF and QPRF for details).
The model is an adaption of the existing SRC model MPBPVP v1.42 which is a component of the EPIWIN Suite (EPIWIN 2009 and ref). The EPIWIN method uses three methods to predict vapour pressure, all of which are based on the program’s own prediction of boiling point, a measured BP from its experimental database, or a user-entered value:
- Antoine Method (described by Lyman et al, 1990): developed for gases and liquids. MPBPVP has extended the Antoine method to make it applicable to solids by using the same methodology as the modified Grain method to convert a super-cooled liquid vapour pressure to a solid-phase vapour pressure.
- Modified Grain Method (described by Lyman, 1985): This method is a modification and significant improvement of the modified Watson method. It is applicable to solids, liquids and gases. In PFA’s opinion based on its broad applicability and generally good performance, it is among the best all-around vapour pressure estimation methods currently available.
- Mackay Method (described by Lyman, 1985): is validated only for certain chemical types and is not relevant to the present purpose.
MPBPWIN reports the vapour pressure estimate from all three methods. It then reports a "selected" vapour pressure, a recommended value. For liquids and gases, which the majority of the Reconsile substances are, the selected vapour pressure value is generally the average of the Antoine and the modified Grain estimates. For solids, the modified Grain estimate is generally the selected vapour pressure value.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Temp.:

25 °C

Vapour pressure:

0.03 Pa

Conclusions:

A vapour pressure of 3.0E-02 Pa at 25°C has been obtained for the test substance using an accepted calculation method. The result is considered reliable.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting 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

Principles of method if other than guideline:

The result was obtained using an appropriate QSAR method (see attached QMRF and QPRF for details).
The model is an adaption of the existing SRC model MPBPVP v1.42 which is a component of the EPIWIN Suite (EPIWIN 2009 and ref). The EPIWIN method uses three methods to predict vapour pressure, all of which are based on the program’s own prediction of boiling point, a measured BP from its experimental database, or a user-entered value:
 Antoine Method (described by Lyman et al, 1990): developed for gases and liquids. MPBPVP has extended the Antoine method to make it applicable to solids by using the same methodology as the modified Grain method to convert a super-cooled liquid vapour pressure to a solid-phase vapour pressure.
 Modified Grain Method (described by Lyman, 1985): This method is a modification and significant improvement of the modified Watson method. It is applicable to solids, liquids and gases. In PFA’s opinion based on its broad applicability and generally good performance, it is among the best all-around vapour pressure estimation methods currently available.
 Mackay Method (described by Lyman, 1985): is validated only for certain chemical types and is not relevant to the present purpose.
MPBPWIN reports the vapour pressure estimate from all three methods. It then reports a "selected" vapour pressure, a recommended value. For liquids and gases, which the majority of the Reconsile substances are, the selected vapour pressure value is generally the average of the Antoine and the modified Grain estimates. For solids, the modified Grain estimate is generally the selected vapour pressure value.

GLP compliance:

no

Temp.:

25 °C

Vapour pressure:

0 Pa

Conclusions:

A vapour pressure of 6.8E-06 Pa at 25°C was obtained for the hydrolysis product using an appropriate calculation method. The result is considered reliable.

Description of key information

N-[3-(triethoxysilyl)propyl]ethylenediamine: 3.0E-02 Pa at 25°C (QSAR)

N-[3-(trihydroxysilyl)propyl]ethylenediamine: 6.8E-06 Pa at 25°C (QSAR)

Ethanol: 7910 Pa at 25°C (measured)

                        

Key value for chemical safety assessment

Vapour pressure:

0.03 Pa

at the temperature of:

25 °C

Additional information

A vapour pressure value of 3.0E-02 Pa at 25°C was predicted for the parent substance and 6.8E-06 Pa at 25°C for the hydrolysis product (N-(3-(trihydroxysilyl)propyl)ethylenediamine) using an appropriate calculation method. The vapour pressure of the parent is supported by a measured value of <5 hPa at 20°C.

 

The measured vapour pressure of ethanol is 7910 Pa at 25°C (Daubert, T E and Danner R P, 1985).