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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
Study conducted on 23 April 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
no
Qualifier:
according to
Guideline:
other: EPI-Suite, MPBPWIN v1.43
Deviations:
no
GLP compliance:
yes
Type of method:
other:
Remarks:
calculation
Specific details on test material used for the study:
Identification: FAT 11127/E TE
Lot.: 2024 (Thailand)
Appearance: Dark blue powder
MF = C39H20Cu2N5Na3O15S3
MW = 1090.86 g/mol
Temp.:
25 °C
Vapour pressure:
> 0 Pa

The calculated boiling point was found to be : 1751°C = 2024 K

Polarity of the test item = 1.09 which was considered for calculation of emprical factor (Kf)

As expected, the vapor pressure is well below the measurement range of experimental determination (e.g. the gas saturation method), therefore the vapor pressure was calculated using the methods given in result above.

Conclusions:
Pvp = 3.35 x 10E-43 Pa at 25 °C = 2.51 x 10E-45 mm Hg at 25 °C based on the boiling point calculated by MPBPWIN v1.43 and using the Modified Watson Correlation.

Pvp = 2.84 x 10E-44 Pa at 25 °C = 2.13 x 10E-46 mm Hg at 25 °C (Grain-Watson Method)
Pvp: 2.04 x 10E-50 mm Hg (modified Grain Method)
Pvp: 1.54 x 10E-46 mm Hg (Mackay Method)
Executive summary:

The vapor pressure (Pvp)of FAT 11127/E TE was calculated at 25°C as per OECD test 104 and EU method A.4. The vapor pressure is a function of the temperature and is specified in Pascal (Pa) or in mm Hg.

 

If the vapor pressure of substance is expected to be so small that the value is below the measurement range of an experimental determination, then the vapor pressure can also be calculated, using the Modified Watson Correlation or by using a calculation program such as EPI-Suite, MPBPWIN v1.43.

 

Boiling point calculated by EPI suite was found to be 1751 °C = 2024 K

 

Vapour pressure calculation results :

Pvp = 3.35 x 10E-43 Pa at 25 °C = 2.51 x 10E-45 mm Hg at 25 °C based on the boiling point calculated by MPBPWIN v1.43 and using the Modified Watson Correlation.

 

Pvp = 2.84 x 10E-44 Pa at 25 °C = 2.13 x 10E-46 mm Hg at 25 °C (Grain-Watson Method)

Pvp: 2.04 x 10E-50 mm Hg (modified Grain Method)

Pvp: 1.54 x 10E-46 mm Hg (Mackay Method)

 

As expected, the vapor pressure is well below the measurement range of experimental determination (e.g. the gas saturation method), therefore the vapor pressure was calculated using the methods given above.

Description of key information

Since no boiling point could be determined and the melting point determined at 254 °C justifies a calculation of hte vapour pressure instead of measuring it, the vapour pressure was deermined according to different calculation models resulting in the following values:

Pvp = 3.35 x 10E-43 Pa at 25 °C = 2.51 x 10E-45 mm Hg at 25 °C based on the boiling point calculated by MPBPWIN v1.43 and using the Modified Watson Correlation.

Pvp = 2.84 x 10E-44 Pa at 25 °C = 2.13 x 10E-46 mm Hg at 25 °C (Grain-Watson Method)

Pvp: 2.04 x 10E-50 mm Hg (modified Grain Method)

Pvp: 1.54 x 10E-46 mm Hg (Mackay Method)

Key value for chemical safety assessment

Additional information