Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[3-oxo-, N,N'-bis(p-anisyl and Ph) derivs.

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

10 August 2009

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 limited documentation / justification

Remarks:

EPI-Suite (US EPA), core model MPBPWIN, is an approved QSAR tool for the prediction of the vapour pressure

Justification for type of information:

EPI-Suite (US EPA), core model MPBPWIN, is an approved QSAR tool for the prediction of the vapour pressure. The vapour pressure is calculated from structural parameters. The algorithm is derived from a correlation of a large number of chemical substances with experimental vapour pressure data.

Data source

Reference

Reference Type:

other: software

Title:

EPI Suite(TM), Version 4.0

Author:

US Environmental Protection Agency

Year:

2009

Bibliographic source:

Online: http://www.epa.gov/oppt/exposure/pubs/episuite.htm, accessed: August 2009

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACh Guidance on QSARs R.6

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 between 200°C and 300°C, see section 4.2).

Test material

Test material information

Constituent 1

Reference substance name:

Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[3-oxo-, N,N'-bis(4-chloro-2,5-dimethoxyphenyl and 2,4-xylyl) derivs.

EC Number:

290-824-9

EC Name:

Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[3-oxo-, N,N'-bis(4-chloro-2,5-dimethoxyphenyl and 2,4-xylyl) derivs.

Cas Number:

90268-24-9

Molecular formula:

C36H34Cl2N6O4 // C36H33Cl3N6O6 // C36H32Cl4N6O8

IUPAC Name:

2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[3-oxo-, N,N'-bis(4- chloro-2,5-dimethoxyphenyl, 2,4-xylyl) butanamide

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

< 0 Pa

Any other information on results incl. tables

Detailed results (software output):

Experimental Database Structure Match: no data

SMILES : c1cc(OC)ccc1NC(=O)C(C(=O)C)N=Nc2ccc(cc2CL)c3ccc(c(CL)c3)N=NC(C(=O)C)C (=O)Nc4ccccc4

CHEM : C.I. Pigment Yellow 126

MOL FOR: C33 H28 CL2 N6 O5

MOL WT : 659.53

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

Boiling Point: 890.74 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: 890.74 deg C (estimated)) (Using MP: 279.00 deg C (user entered))

VP: 1.44E-041 mm Hg (Antoine Method) : 1.92E-039 Pa (Antoine Method)

VP: 1.6E-021 mm Hg (Modified Grain Method) : 2.13E-019 Pa (Modified Grain Method)

VP: 5.66E-021 mm Hg (Mackay Method) : 7.55E-019 Pa (Mackay Method)

Selected VP: 1.6E-021 mm Hg (Modified Grain Method) : 2.13E-019 Pa (Modified Grain Method)

Subcooled liquid VP: 1.02E-018 mm Hg (25 deg C, Mod-Grain method) : 1.36E-016 Pa (25 deg C, Mod-Grain method)

On the basis of the vapour pressure of 2.13 x 10^-19 Pa selected in the software output, a limit value of <0.000001 Pa is chosen.

Applicant's summary and conclusion

Conclusions:

The calculated vapour pressure is 2.13E-19 Pa at 25°C, given as a limit value of <0.000001 Pa at 25°C.

Executive summary:

The vapour pressure was estimated to be 2.13 x 10 ^-19 Pa at 25 °C based on the experimental melting point of 279 °C. The result is reported as a limit value of <0.000001 Pa at 25 °C.