Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 202-728-6 | CAS number: 99-08-1
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Principles of method if other than guideline:
- PCKOCWIN v. 1.66 (2000)
- GLP compliance:
- no
- Type of method:
- other: calculated
- Media:
- soil
- Type:
- Koc
- Value:
- 309
- Type:
- log Koc
- Value:
- 2.49
- Executive summary:
QSAR calculation (Bayer Industry Services, 2006):
The Koc and logKoc value was calculated with the software EPI Suite (PCKOCWIN v. 1.66, 2000). The QSAR calculation resulted in the following values: Koc = 309 and logKoc = 2.49.
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- experimental study
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Principles of method if other than guideline:
- Sorption experiments were performed according to:
Haderlein, S. B.; Schwarzenbach, R. P. Environ. Sci. Technol. 1993, 27, 316-26. - Media:
- soil
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3-nitrotoluene, 3 NT
- Analytical purity: > 97 % - Details on study design: HPLC method:
- HPLC Analysis. Aqueous NAC concentrations were determined by direct injection of aqueous samples on a reversed phase HPLC system equipped with UV/vis detection at the wavelength of maximum absorption for each NAC (columns: RP-8 or RP-18 stainless steel cartridges, 4 x 125 mm, 5 ím spheres, Merck (Frankfurt, Germany), injection volume 5-100 íL, syringe injection into a Rheodyne valve manually or by auto sampler (Gynkotek Gina 50)). The mobile phase was a mixture of methanol/water for theneutral compounds andmethanol/water containing 10% of 0.01 M phosphate buffer, titrated to pH 2.5 for the analysis of the substituted phenols (ion suppression chromatography). Methanol/water ratios ranged from 1:1 (v/v) to 4:1 (v/v) in order to obtain capacity factors of the analytes between 2 and 5. The flow rate was 0.5-1.5 mL min-1. Calibration by external standards was linear in the range from 5 x 10-12 to 2 x10-9 mol of NAC injected. The
precision of the HPLC method was typically 2-4% RSD. - Executive summary:
Haderlein, 1996
Adsorption of 3-nitrotoluene (and other nitroaromatic compounds) to 3 homoionic kalium ion clay minerals was determined:
1. Kaolinite
- Distribution coefficient Kd (l/kg dry matter) 2.5
2. Illite
- Distribution coefficient Kd (l/kg dry matter) 13
3. Montmorillonite
- Distribution coefficient Kd (l/kg dry matter) 21
Further results were:
- Adsorption of nitroaromatic compounds is high when the exchangeable cations at the clays include K+ or NH4+ but
much smaller for homoionic clays containing Na+, Ca2+, Mg2+, and Al3+
- Highest adsorption coefficients are found for polynitroaromatic compounds
- Ionic strength (in the range of 0.0001 - 0.1 M) had no measurable effect on the adsorption
It is rationalized that electron donor-acceptor complex formation occurs with oxygen at the external siloxane surface
of clay minerals (which increases in the aforementioned order of the three minerals). The mobility of nitroaromatic compounds decreases with increasing degree of nitration. Bulky alkyl groups decrease the adsorption although 3-nitrotoluene is more strongly adsorbed than nitrobenzene.- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- experimental study
- Adequacy of study:
- other information
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- documentation insufficient for assessment
- Remarks:
- only basic data given
- Principles of method if other than guideline:
- Stainless steel columns containing weathered basalt were used for sorption studies to estimate the mobility of munition residues (e.g. p-nitrotoluene) in the aquifer material according to Patterson et al. (1996).
- GLP compliance:
- not specified
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3-nitrotoluene, 3 NT
- Analytical purity: not reported - Executive summary:
Toze, 1999
Soil adsorption coefficient (Kd) for 3-nitrotoluene:
Kd = 2.0 l/kg (relative to bromide)
Kd = 1.2 l/kg (relative to 2-nitrotoluene)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- other: BUA report
- Adequacy of study:
- other information
- Reliability:
- other: BUA report
- Rationale for reliability incl. deficiencies:
- other: No reliability is given as this is a summary entry for the BUA report.
- Principles of method if other than guideline:
- BUA report
- GLP compliance:
- no
- Executive summary:
BUA report (1989):
No soil sorption coefficient figures are available.
The investigation on water seeping from a waste dump at Allendorf, Hessen (Germany), where wastes from the production of the explosive trinitrotoluene had been deposited during World War II, and that on untreated well water in the vicinity of this dump, which is treated to obtain drinking water, indicate a high degree of adsorption and/or elimination of nitrotoluenes as they pass horizontally through the soil. The elimination may result from the degradation of the nitrotoluenes, e.g. by soil organisms and/or from the volatility of the mononitrotoluenes (Haas and Loew, 1986).
Referenceopen allclose all
Adsorption of 3-nitrotoluene (and other nitroaromatic compounds) to 3 homoionic kalium ion clay minerals was determined:
1. Kaolinite
- Distribution coefficient Kd (l/kg dry matter) 2.5
2. Illite
- Distribution coefficient Kd (l/kg dry matter) 13
3. Montmorillonite
- Distribution coefficient Kd (l/kg dry matter) 21
Further results were:
- Adsorption of nitroaromatic compounds is high when the exchangeable cations at the clays include K+ or NH4+ but much smaller for homoionic clays containing Na+, Ca2+, Mg2+, and Al3+
- Highest adsorption coefficients are found for polynitroaromatic compounds
- Ionic strength (in the range of 0.0001 - 0.1 M) had no measurable effect on the adsorption
It is rationalized that electron donor-acceptor complex formation occurs with oxygene at the external siloxane surface of clay minerals (which increases in the aforementioned order of the three minerals). The mobility of nitroaromatic compounds decreases with increasing degree of nitration. Bulky alkyl groups decrease the adsorption although 3-nitrotoluene is more strongly adsorbed than nitrobenzene.
Kd = 2.0 l/kg (relative to bromide)
Kd = 1.2 l/kg (relative to 2-nitrotoluene)
BUA report (1989):
No soil sorption coefficient figures are available.
The investigation on water seeping from a waste dump at Allendorf, Hessen (Germany), where wastes from the production of the explosive trinitrotoluene had been deposited during World War II, and that on untreated well water in the vicinity of this dump, which is treated to obtain drinking water, indicate a high degree of adsorption and/or elimination of nitrotoluenes as they pass horizontally through the soil. The elimination may result from the degradation of the nitrotoluenes, e.g. by soil organisms and/or from the volatility of the mononitrotoluenes (Haas and Loew, 1986).
Description of key information
For transported isolated intermediates according to REACh, Article 18, this endpoint is not a data requirement. However, data is available for this endpoint and is thus reported under the guidance of "all available data".
BUA report (1989):
No soil sorption coefficient figures are available.
The investigation on water seeping from a waste dump at Allendorf, Hessen (Germany), where wastes from the production of the explosive trinitrotoluene had been deposited during World War II, and that on untreated well water in the vicinity of this dump, which is treated to obtain drinking water, indicate a high degree of adsorption and/or elimination of nitrotoluenes as they pass horizontally through the soil. The elimination may result from the degradation of the nitrotoluenes, e.g. by soil organisms and/or from the volatility of the mononitrotoluenes (Haas and Loew, 1986).
Toze, 1999:
Soil adsorption coefficient (Kd) for 3-nitrotoluene:
Kd = 2.0 l/kg (relative to bromide)
Kd = 1.2 l/kg (relative to 2-nitrotoluene)
Haderlein, 1996
Adsorption of 3-nitrotoluene (and other nitroaromatic compounds) to 3 homoionic kalium ion clay minerals was determined:
1. Kaolinite
- Distribution coefficient Kd (l/kg dry matter) 2.5
2. Illite
- Distribution coefficient Kd (l/kg dry matter) 13
3. Montmorillonite
- Distribution coefficient Kd (l/kg dry matter) 21
Further results were:
- Adsorption of nitroaromatic compounds is high when the exchangeable cations at the clays include K+ or NH4+ but much smaller for homoionic clays containing Na+, Ca2+, Mg2+, and Al3+
- Highest adsorption coefficients are found for polynitroaromatic compounds
- Ionic strength (in the range of 0.0001 - 0.1 M) had no measurable effect on the adsorption
It is rationalized that electron donor-acceptor complex formation occurs with oxygen at the external siloxane surface
of clay minerals (which increases in the aforementioned order of the three minerals). The mobility of nitroaromatic compounds decreases with increasing degree of nitration. Bulky alkyl groups decrease the adsorption although 3-nitrotoluene is more strongly adsorbed than nitrobenzene.
QSAR calculation (Bayer Industry Services, 2006):
The Koc and logKoc value was calculated with the software EPI Suite (PCKOCWIN v. 1.66, 2000). The QSAR calculation resulted in the following values: Koc = 309 and logKoc = 2.49.
Key value for chemical safety assessment
Additional information
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.