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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 252-328-0 | CAS number: 35037-73-1
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- 14 OCT 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11
2. MODEL (incl. version number)
MPBPVP v1.44
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
FC(F)(F)Oc1ccc(cc1)N=C=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Vapour Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method. The second is the modified Grain method. The third is the Mackay method. For solids, a melting point is required to adjust the vapour pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be used; when entered, the measured values are used instead of the estimated values. The preferred VP method for solids is the Modified Grain method, although the Antoine method in this program is nearly as good because it uses the exact same methodology to convert super-cooled VP to solid VP. For liquids, the mean of the Grain and Antoine methods is preferred. The applicability of the Mackay method is limited to a reduced number of chemical classes, so it is generally not preferred.
For vapour pressure, a training set of 3037 compounds (for which known, experimental values between 15 and 30 deg C are available) was used. Vapour Pressure calculation in QSAR gives standard deviation of 0.59, average deviation of 0.32 an R² of 0.949
5. APPLICABILITY DOMAIN
The applicability domain is described by the range of the molecular weight of the training set as well as the identification and number of instances of a given fragment. The number of instances of a given fragment is compared to the maximum for all training set compounds. If this number exceeds the maximum number or a fragment is not identified, the estimate of a substance is regarded to be less accurate. If a compound has (a) functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed, the estimates is regarded less accurate as well. The predicted substance falls into the MW range of the training set compounds. Thus, it is considered to be in the applicability domain of this model. - Guideline:
- other: REACH guidance on QSARs R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: MPBPWIN v1.44
- Model description: MPBPWIN estimates vapour pressure (VP) by three separate methods.
1. Antoine method: This method uses the Antoine equation which describes the relation between vapour pressure and temperature.
2. Modified Grain method: This method uses the Watson correlation, which describes the temperature dependence of the heat of vaporisation.
3. Mackay method: This method is derived from two chemical classes: hydrocarbons (aliphatic and aromatic) and halogenated compounds (again aliphatic and aromatic). The Mackay method is generally not proposed because it is not applicable to as many chemical classes as the other methods.
All three methods use the boiling point. All methods are applicable for the determination of the vapour pressure of gases and liquids. For a solid substance the melting point is required for the calculation to adjust the vapour pressure from a liquid to a solid using the modified Grain method. If no boiling point/ melting point is entered on the data entry screen MPBPWIN uses the boiling point/ melting point estimated by the program. Calculation of melting and boiling point is based on structure fragments with its correction factors and coefficient values. When a boiling point/ melting point is entered on the data entry screen, MPBPWIN uses it for calculation.
The Modified Grain Method is applicable to solids, liquids and gases and uses the normal boiling point to estimate VP. The method is desrcibed in chapter 2 of Lyman (1985). This method is a modification and significant improvement of the modified Watson method. the equations are: ln P(l) = ((Kpln(RTb)/Zb)*[l-((3- 2Tp)[E]m)/Tp) - (2m(3-2Tp)[Em-1]*lnTp)], where P(l) = liquid vapour pressure (atm); Kf = structural factor (see Handbook of Chemical Property Estimation Methods); R = gas constant (82.057 cm³ atm/mol K); Z = compressibility factor ( = 0.97), Tb = normal boiling point (K); T = temperature (K); Tp = T/Tb; and m = 0.4133 - 0.2575 Tp. For solids, a second term is added to Equation 21 so that: ln P(s) = lnP (l) + Ln P (s), where ln P(s) = 0.6 ln (RTm) [1-((3-2Tp)[E]m)/Tpm) - (2m(3-2Tpm)[Em- 1]*lnTpm)], where P(s) = solid vapour pressure (atm); P 8s) = decrease in slid vapour pressure vs. that of supercooled liquid (atm); Tm = melting point (K); Tpm = T/Tm; and m = 0.4133 - 0.2575 Tpm. The Kf structural factors are available in Chapter 14 of Lyman et al. (1990), the variation of this parameter is related to chemical class and is small (roughly 0.99 - 1.2), so large errors in its selection are unlikely (Lyman, 1985). The modified Grain method may be the best all-around VP estimation method currently available. For vapour pressure, a training set of 3037 compounds (for which known, experimental values between 15 and 30 deg C were available) were used.
- Justification of QSAR prediction: see field 'Justification for type of information'. - Temp.:
- 25 °C
- Vapour pressure:
- 142 Pa
- Remarks on result:
- other: modified Grain method using experimental boiling point of 176°C (user entered)
- Conclusions:
- The vapour pressure of the test item was calculated to be 1.06 mmHg (142 Pa) using the US- EPA software MPBPWIN v1.44.
- Executive summary:
The vapour pressure of the test item was calculated to be 1.06 mmHg (142 Pa) using the US- EPA software MPBPWIN v1.44 (modified Grain method using experimental boiling point of 176°C (user entered)). The prediction falls in the applicability domain of this model.
Reference
Experimental Database Structure Match: no data
SMILES : FC(F)(F)Oc1ccc(cc1)N=C=O
CHEM :
MOL FOR: C8 H4 F3 N1 O2
MOL WT : 203.12
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 185.95 deg C (Adapted Stein and Brown Method)
Melting Point: -2.92 deg C (Adapted Joback Method)
Melting Point: -5.09 deg C (Gold and Ogle Method)
Mean Melt Pt : -4.00 deg C (Joback; Gold,Ogle Methods)
Selected MP: -4.00 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 176.00 deg C (user entered))
(MP not used for liquids)
VP: 1.28 mm Hg (Antoine Method)
: 170 Pa (Antoine Method)
VP: 1.06 mm Hg (Modified Grain Method)
: 142 Pa (Modified Grain Method)
VP: 1.64 mm Hg (Mackay Method)
: 219 Pa (Mackay Method)
Selected VP: 1.17 mm Hg (Mean of Antoine & Grain methods)
: 156 Pa (Mean of Antoine & Grain methods)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | >C< | 4.50 | 4.50
Group | 1 | =C= | 26.15 | 26.15
Group | 3 | -F | 0.13 | 0.39
Group | 1 | -O- (nonring) | 25.16 | 25.16
Group | 1 | =O (other) | -10.50 | -10.50
Group | 4 | CH (aromatic) | 28.53 | 114.12
Group | 2 | -C (aromatic) | 30.76 | 61.52
Group | 1 | -N=C=O(to arom) | 41.00 | 41.00
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 460.52
RESULT- corr | BOILING POINT in deg Kelvin | 459.11
| BOILING POINT in deg C | 185.95
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | >C< | 46.43 | 46.43
Group | 1 | =C= | 17.78 | 17.78
Group | 3 | -F | -15.78 | -47.34
Group | 1 | -O- (nonring) | 22.23 | 22.23
Group | 1 | =O (other) | 2.08 | 2.08
Group | 4 | CH (aromatic) | 8.13 | 32.52
Group | 2 | -C (aromatic) | 37.02 | 74.04
Group | 1 | -N=C=O(to arom) | 0.00 | 0.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 270.24
| MELTING POINT in deg C | -2.92
-------------------------------------------------------
Description of key information
The vapour pressure of TFMOPI was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.1. The experimentally determined boiling point of 176°C at 1013 hPa was taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 142 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Key value for chemical safety assessment
- Vapour pressure:
- 142 Pa
- at the temperature of:
- 25 °C
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.