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Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

Study completion date - 17 May 2010.

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

no

GLP compliance:

yes

Type of method:

other: calculation

Specific details on test material used for the study:

Identification: FAT 40851/A TE
Batch Number: TZ 5891 / BOP 02-09
Purity: 69.9 % all coloured components
Appearance: Orange powder
Expiry Date: July 31, 2014
Storage Conditions: At room temperature at about 20 °C

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: The calculated vapour pressure of test substance is estimated to be 2.70 x 10e-37 Pa at 25 °C.

Table 1: Atomic and Structural Contributions of the Molar Refraction (Rd) and Parachor (Pa) in the Calculation of the Boiling Point of test substance.

Molecular feature	Frequency	Molar refraction (Rd)	Parachor (Pa)
C	43	2.418	9.2
H bonded to O	6	1.1	10
H bonded to N	10	1.1	12.5
H bonded to C	19	1.1	15.4
O (hydroxyl)	6	1.525	20
O (carbonyl)	14	2.211	39
F	2	0.95	25.5
N (primary amine)	1	2.322	17.5
N (secondary amine)	6	2.502	17.5
N (tertiary amine or ring)	10	2.84	17.5
S	6	7.69	50
6-member ring	8	0	0.8
Double bond	38	1.733	19
Strain (RCOOH)*	6	0	-3
Strain (RCONH2)	2	0	-3
Strain (R2NH)	6	0	-3
Sum                                                                                         344.528			2891.6

* The group SO3H was evaluated as acidic group.

Table 2: Contributions of the Constant B in the Calculation of the Boiling Point of test substance.

Molecular feature	Frequency	B
Alcohol
Acid	6	168000
Amines (primary)	2	13000
Amines (secondary)	6	12000
Aromatic ring	4	-10000
Naphtenic	2	-5000
Ketone	2	30000
Sum		208000

* The group SO3H was evaluated as acidic group.

Conclusions:

The vapor pressure of test substance was estimated to be 2.70 x 10e-37 Pa at 25 °C based on the calculated boiling point and using the Modified Watson Correlation.

Executive summary:

The estimation of the vapour pressure of test substance was based on the EEC directive 92/69,Part A, Methods for the determination of physico-chemical properties, A.4 “Vapour Pressure”, EEC Publication No. L383, December 1992 and the OECD Guideline No. 104, “Vapour Pressure”, adopted July 27, 1995. The boiling point of test substance was calculated to be approximately 981 °C using Meissner’s method. The calculation was performed for the free acid form of the main component. The vapour pressure of test substance was estimated to be 2.70 x 10 ^-37 Pa at 25 °C based on the boiling point calculated and using the Modified Watson Correlation.

Description of key information

The substance has negligible vapour pressure and will not be released to the atmosphere.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

The estimation of the vapour pressure of test substance was based on the EEC directive 92/69,Part A, Methods for the determination of physico-chemical properties, A.4 “Vapour Pressure”, EEC Publication No. L383, December 1992 and the OECD Guideline No. 104, “Vapour Pressure”, adopted July 27, 1995. The boiling point of test substance was calculated to be approximately 981 °C using Meissner’s method. The calculation was performed for the free acid form of the main component. The vapour pressure of test substance was estimated to be 2.70 x 10^-37 Pa at 25 °C based on the boiling point calculated and using the Modified Watson Correlation.