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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
24 Feb 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable, well-documented study report which meets basic scientific principles.
Principles of method if other than guideline:
Calculated limit value according to column 2 in Annex VII of Regulation (EC) No 1907/2006 (melting point - here: decomposition temperature -between 200°C and 300°C, see section 4.2).
Type of method:
other: estimate
Temp.:
25 °C
Vapour pressure:
< 0 Pa

Software output for component 1

Experimental Database Structure Match: no data

SMILES : O=C(Nc(c(OC)cc(c1OC)CL)c1)c(c(O)c(N=Nc(c(OC)ccc2C(=O)Nc(cccc3)c3)c2)c

        (c4ccc5)c5)c4

CHEM  : 2-Naphthalenecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-

        4- 2-methoxy-5- (phenylamino)carbonyl phenyl azo

MOL FOR: C33 H27 CL1 N4 O6

MOL WT : 611.06

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

Boiling Point: 880.03 deg C (Adapted Stein and Brown Method)

Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 349.84 deg C (Gold and Ogle Method)

Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 349.84 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 880.03 deg C (estimated))

 (Using MP: 349.84 deg C (estimated))

VP: 1.89E-044 mm Hg (Antoine Method)

     : 2.43E-042 Pa (Antoine Method)

VP: 7.09E-024 mm Hg (Modified Grain Method)

     : 9.45E-022 Pa (Modified Grain Method)

VP: 2.26E-021 mm Hg (Mackay Method)

     : 3.01E-019 Pa (Mackay Method)

Selected VP: 7.09E-024 mm Hg (Modified Grain Method)

            : 9.45E-022 Pa(Modified Grain Method)

 Subcooled liquid VP: 3.63E-020 mm Hg (25 deg C, Mod-Grain method)

                    : 4.84E-018 Pa (25 deg C, Mod-Grain method)

Software output for component 2

Experimental Database Structure Match: no data

SMILES : O=C(Nc(c(ccc1CL)C)c1)c(c(O)c(N=Nc(c(OC)ccc2C(=O)Nc(cccc3)c3)c2)c(c4ccc5)c5)c4

CHEM  : 2-Naphthalenecarboxamide, N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[2

        -methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-

MOL FOR: C32 H25 CL1 N4 O4

MOL WT : 565.03

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

Boiling Point: 844.32 deg C (Adapted Stein and Brown Method)

Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 349.84 deg C (Gold and Ogle Method)

Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 349.84 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 844.32 deg C (estimated))

 (Using MP: 349.84 deg C (estimated))

   VP: 6.85E-040 mm Hg (Antoine Method)

     : 9.14E-038 Pa (Antoine Method)

   VP: 8.38E-023 mm Hg (Modified Grain Method)

     : 1.12E-020 Pa (Modified Grain Method)

   VP: 2.26E-020 mm Hg (Mackay Method)

     : 3.02E-018 Pa (Mackay Method)

 Selected VP: 8.38E-023 mm Hg (Modified Grain Method)

            : 1.12E-020 Pa(Modified Grain Method)

 Subcooled liquid VP: 4.3E-019 mm Hg (25 deg C, Mod-Grain method)

                    : 5.73E-017 Pa (25 deg C, Mod-Grain method)

Interpretation:

On the basis of the calculated vapour pressures for the components (9.45 x 10-22 Pa and 1.12 x 10-20 Pa) selected in the software outputs above, a limit value of <0.000001 Pa was chosen for the submission substance.

 

Conclusions:
The vapour pressure of the submission substance is estimated to be far below 0.000001 Pa.
Executive summary:

The vapour pressure of the submission substance was estimated by calculation of the vapour pressures of the two main components (accounting for 95% of the submission substance). The calculatory approach is in accordance with column 2 in Annex VII of Regulation (EC) No 1907/2006 and was conducted by a calculation method recommended by the Guidance on Information Requirements and Chemical Safety Assessment (chapter R.7.1.5.3), MPBPVP of the EPI Suite (TM) software by the US Environmental Protection Agency (EPA, 2011).

The calculated vapour pressure value at 25°C is far below the chosen limit value of 0.000001 Pa for the submission substance.

Description of key information

The vapour pressure of the submission substance was estimated by calculation of the vapour pressures of the two main components (accounting for 95% of the submission substance). The calculatory approach is in accordance with column 2 in Annex VII of Regulation (EC) No 1907/2006 and was conducted by a calculation method recommended by the Guidance on Information Requirements and Chemical Safety Assessment (chapter R.7.1.5.3), MPBPVP of the EPI Suite (TM) software by the US Environmental Protection Agency (EPA, 2011).


The calculated vapour pressure value at 25°C is far below the chosen limit value of 0.000001 Pa for the submission substance.

Key value for chemical safety assessment

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

Additional information