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Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2012-05-31
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification
Qualifier:
no guideline available
Principles of method if other than guideline:
Calculation with EPI Suite 4
GLP compliance:
no
Type of method:
other: calculation
Key result
Temp.:
25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: calculated (modified Grain method)

------------------------ SUMMARY MPBPWIN v1.43 --------------------

 

Boiling Point:         432.57 °C (Adapted Stein and Brown Method)

 

Melting Point:           284.30 °C (Adapted Joback Method)

Melting Point:           138.91 °C (Gold and Ogle Method)

Mean Melt Pt :          211.61 °C (Joback; Gold,Ogle Methods)

 

Selected MP:          167.99 °C (Weighted Value)

 

Vapor Pressure Estimations (25 °C):

Using BP:     432.57 °C (estimated)

Using MP:     167.99 °C (estimated)

 

   VP: 6.31 x 10-7Pa (Antoine Method)

   VP: 5.92 x 10-6Pa (Modified Grain Method)

   VP: 1.42 x 10-5Pa (Mackay Method)

 

 Selected VP: 5.92 x 10-6Pa(Modified Grain Method)

Subcooled liquid VP: 1.77x 10-4Pa (25 deg C, Modified Grain method)

 

 

Increments for calculation of boiling temperature:

 

TYPE                       NUM   BOIL DESCRIPTION        COEFF         VALUE 

 

 Group          1         -CH2-                                   24.22             24.22

 Group          1         -COO- (ester)                       78.85             78.85

 Group          1         -SH                                      81.71             81.71

 Group          1        Metal (Na, Li, K)                    500                500.00

                             Equation Constant                                      198.18

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RESULT        uncorr BOILING POINT in Kelvin                           882.96

RESULT        corr   BOILING POINT in Kelvin               705.73

                                 BOILING POINT in °C                      432.57

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Conclusions:
Following the results on melting point and calculations on boiling point and vapour pressure it is reasonable to estimate the vapour pressure of this substance far below the limit of 0.01 Pa at 20°C.

Description of key information

A vapour pressure of 5 E-7 at 25 °C was calculated using Episuite (MPBPVP v1.43; Modified Grain method).

Key value for chemical safety assessment

Vapour pressure:
0.001 Pa
at the temperature of:
25 °C

Additional information

In accordance with column 2 of REACH Annex VII, the study does not need to be conducted if the melting point is between 200°C and 300°C, a limit value based on measurement or a recognised calculation method is sufficient. Although the method is not validated for organic salts, the calculated vapour pressure appears to be realistic based on the high melting temperature of the salt.