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Physical & Chemical properties

Vapour pressure

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Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
supporting study
Study period:
no data
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Remarks:
Data comes from a review publication, as a secondary source citing various references. Test conditions are not specified. The substance is adequately identified, but without purity. Therefore validity cannot be granted.
Reason / purpose for cross-reference:
reference to other study
Qualifier:
no guideline followed
Principles of method if other than guideline:
literature data, experimental and unspecified

 Temperature (°C)  P (×107 Torr)  Reference
 129.3  0.740

 Rosen and Dickinson, 1969

 136.2

 1.88

 Rosen and Dickinson, 1969

 150.0

 9.82

 Rosen and Dickinson, 1969

 161.4

 32.25

 Rosen and Dickinson, 1969

 166.4

 45.8

 Rosen and Dickinson, 1969

 177.3

 167.0

 Rosen and Dickinson, 1969

 177.3

 167.0  Akhavan, 2004
 175.0  240.0  Beard and Sharma, 1992
 200.0  2100.0  Beard and Sharma, 1992

The least squares fit of the vapor pressure to the Antoine type equation is given by:

log10P = 14.6777 - (60261.2 / (6.87372 × T))       (1)

where T is in K and is different from the fit given by Rosen and Dickinson.

When correlating the vapor pressure data into Eq.(1), the values from Rosen and Dickinson were omitted.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
no data
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification
Remarks:
The publication provides result from a QSAR without QMRF/QPRF or other validation parameters available. Therefore validity cannot be granted.
Justification for type of information:
1. SOFTWARE
COSMOtherm

2. MODEL (incl. version number)
Version 1.06

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Electrostatic potential surface
Reason / purpose for cross-reference:
reference to other study
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR calculation

Antoine coefficients for the COSMOtherm vapor pressure predictions:

ln[P(mbar)]=Ai-[Bi/[T(K)+Ci]]

where, for TATB:

Ai = 18.27

Bi = 6756.2

Ci = -62.45

The experimental data (literature) are much smaller than the COSMOtherm predictions.

Executive summary:

A QSAR model was used to determine the vapor pressure of TATB, and compared to experimental data from Rosen and Dickinson (1969)

From the regression parameters, the interpolated VP at 20°C was calculated as ca 1.6 mPa.

Calculated values were found much higher than the experimental results.

Endpoint:
vapour pressure
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the melting point is above 300°C
the study does not need to be conducted for explosives
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
According to REACH Annex VII/column 2, the study does not need to be conducted does not need to be conducted if the melting point is above 300 °C. As presented under Section 4.2, no melting transition occurs below 300°C. Therefore the present endpoint is not relevant.
Moreover, as presented under Sections 2.1 and 4.14, the substance is an explosive. Therefore, the study is not required.
Reason / purpose for cross-reference:
data waiving: supporting information
Reason / purpose for cross-reference:
data waiving: supporting information
Reason / purpose for cross-reference:
data waiving: supporting information
Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
supporting study
Study period:
no data
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Remarks:
Data comes from a review publication, as a secondary source citing various references. Test conditions are not specified. The substance is adequately identified, but without purity. Therefore validity cannot be granted.
Qualifier:
no guideline followed
Principles of method if other than guideline:
literature data, experimental and unspecified

Vapor Pressure VP (x 107 torr at °C).

0.733, 0.746 at 129.3 (Los Alamos National Laboratory)

1.83, 1.93 at 136.2 (LANL)

10.3, 9.42, 9.73 at 150 (LANL)

32.2, 32.3 at 161.4 (LANL)

45.8 at 166.4 (LANL)

167.0 at 177.3 by the Langmuir method (Pu and Wittberg, 1989)

10 +/-0.2 at 150 by the Knudsen method (Beard and Sharma, 1992)

240 +/-0.2 at 175 by the Knudsen method (Beard and Sharma, 1992)

2100 +/-0.1 at 200 by the Knudsen method (Beard and Sharma, 1992)

Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
no data
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Remarks:
Data comes from EpiSuite database, which provides experimental value, as a secondary source. No details are provided. The substance is adequately identified, but without purity. Therefore validity cannot be granted.
Qualifier:
no guideline followed
Principles of method if other than guideline:
literature data, experimental
Temp.:
175 °C
Vapour pressure:
0.4 Pa

Result from experimental database of the model.

Exp VP (mm Hg) : 3.00 E-3

Reference: Ullmann's encyclopedia online (handbook)

Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
no data
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Remarks:
The publication describes an experimental testing conducted prior to guideline, but test conditions are detailed and acceptable. The substance is adequately identified, but without purity. Therefore validity applies with restrictions.
Qualifier:
no guideline followed
Principles of method if other than guideline:
The Langmuir method was used for the determination of vapor pressures from measurements of the rates of sublimation at constant temperature.
Temp.:
131.4 °C
Vapour pressure:
0 Torr
Temp. (°C)   VP (x 10-7 torr)
 129.3  0.733
 129.3  0.746
 136.2  1.83
 136.2  1.93
 150.0  10.3
 150.0  9.42
 150.0  9.73
 161.4  32.2
 161.4  32.3
 166.4  45.8
 177.3  167.0

Regression equation: log10P = B/(4576 x T°K) + A

with

A = 14.73

B = -40210

Executive summary:

The Langmuir method was used to determine the vapor pressures and heats of sublimation of several high melting organic explosives.

For TATB, 11 measurements were recorded between 129 and 177°C.

The temperature at which 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) would have a vapor pressure of 10E-7 torr (10E-5 Pa) is 131.4°C.

From the regression parameters, the extrapolated VP at 20°C was calculated as ca 8 E-14 Pa.

Description of key information

Study waived (mp > 300°C). Very low volatility expected (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), << 0.01 Pa).

Key value for chemical safety assessment

Additional information

No experimental study is required, based on the high melting point of the substance.

Available literature sources provide measured data at temperatures between 129 and 200°C. Results are not consistent, but always very low (0.01 to 400 mPa). A published QSAR calculation provides an estimated value of 1.6 mPa at 20°C.

Therefore, no key value will be retained, but qualitative assessment will be deduced.

This can be justified by the strong intra-and inter-molecular bonds, due to the structure of the substance.