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EC number: 221-297-5 | CAS number: 3058-38-6
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Vapour pressure
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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
- 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
- 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
- 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.
Referenceopen allclose all
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.
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.
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)
Result from experimental database of the model.
Exp VP (mm Hg) : 3.00 E-3
Reference: Ullmann's encyclopedia online (handbook)
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
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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