2-((E)-(4-((4-(1,3-dioxo-1,3-dihydro-2H-hetereocarbapolycyclo-2-yl)alkyl)(ethyl)amino)-2-methyl)diazenyl)-5-nitro-1,3-dicarbonitrile, polyphenyl

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

2009-01-08

Reliability:

1 (reliable without restriction)

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Report date:

2009

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

GLP compliance:

no

Remarks:

not mandatory

Type of method:

other: Calculation: Modified Watson Correlation

Test material

Reference

Name:

Unnamed

Type:

Constituent

Details on test material:

- Name of the test material (as cited in the study report: FAT 40842/A TE
- Substance type: coloring dye
- Physical state: solid, dark bluish green powder
- Analytical purity: 96%
- Lot/batch No.: Blau DRI 2098 Op 1/07
- Expiration date of the lot/batch: June 30, 2014
- Storage condition of test material: at room temperature at about 20 ºC

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: The calculated value is 7.35 x 10^-17Pa at 25°C

Any other information on results incl. tables

The boiling point of FAT 40842/A TE was calculated to be approximately 594 °C using Meissner’s method.

The vapor pressure of FAT 40842/A TE was estimated to be 7.35 x 10-17 Pa at 25 °C based on the boiling point calculated and using the Modified Watson Correlation.

The contribution of molar refraction (Rd) and parachor (Pa) in the calculation of the boiling point of FAT 40842/A TE are shown in Table 1 and the contributions of the constant B are shown in Table 2.

Table 1 Atomic and structural contributions of the molar refraction (Rd) and parachor (Pa) in the calculation of the boiling point of FAT 40842/A TE.

Molecular feature	Frequency	Molar Refraction (Rd)	Parachor (Pa)
C	29	2.418	9.2
H bonded to C	25	1.1	15.4
O (carbonyl)	2	2.211	39
N (tertiary amine or ring)	4	2.84	17.5
N(nitril)	2	5.516	55.5
6-member ring	3	0	0.8
Double bond	9	1.733	19
Strain C≡Ν	2	7.934	64.7
Ring carbonyl	2		3
RNO2	1		-3
Sum		155.901	1219.6

Table 2 Contributions of the constant B in the calculation of the boiling point of FAT 40842/A TE.

Molecular feature	Frequency	B
Amines (tertiary or ring)	2	-6000
Aromatic ring	1	-2500
Sum		-8500

Applicant's summary and conclusion

Conclusions:

The vapor pressure of FAT 40842/A TE was estimated to be 7.35 x 10-17 Pa at 25 °C based on the boiling point calculated and using the Modified Watson Correlation.

Executive summary:

The estimation of the vapor pressure of FAT 40842/A TE was based on the EEC directive 92/69, Part A, Methods for the determination of physico-chemical properties, A.4 “vapor Pressure”, EEC Publication No. L383, December 1992 and the OECD Guideline No. 104, “vapour Pressure”, adopted July 27, 1995.

If the vapor pressure of FAT 40842/A TE is expected to be so small that the value is below the measurement range of an experimental determination (e.g. the gas saturation method), then the vapor pressure can also be calculated, using the Modified Watson Correlation. This method is described by Lyman et al. (1990). This method calculates the vapor pressure from the boiling point of the test item.

The boiling point of FAT 40842/A TE was calculated to be approximately 594 °C using Meissner’s method.

The vapor pressure of FAT 40842/A TE was estimated to be 7.35 x 10-17 Pa at 25 °C based on the boiling point calculated and using the Modified Watson Correlation.