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EC number: 440-930-8 | CAS number: 330198-48-6
- 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
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- January 04, 2002 till January 04, 2002
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study/calculation according to OECD Guideline 104 (Vapour pressure curve)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 002
- Report date:
- 2002
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: Modified Watson Correlation
Test material
- Reference substance name:
- -
- EC Number:
- 440-930-8
- EC Name:
- -
- Cas Number:
- 330198-48-6
- Molecular formula:
- C19H28N2O3 / C21H32N2O3 / C23H36N2O3 / C29H50N2O4 / C31H54N2O4 / C33H58N2O4 / C35H62N2O4 / C37H66N2O4
- IUPAC Name:
- Condensation products of 4-methyl-m-phenylene diisocyanate with alcohols, C10-14 (even numbered)
- Details on test material:
- Identity: ZP-TIX 1014
Appearance (at room temperature): Solid
Constituent 1
Results and discussion
Vapour pressureopen allclose all
- Temp.:
- 25 °C
- Vapour pressure:
- 7.8 other: x10E-11 atm
- Remarks on result:
- other: Calculation based on a boiling point of 749 K for C19H28N2O3
- Temp.:
- 25 °C
- Vapour pressure:
- 4.3 other: x10E-12 atm
- Remarks on result:
- other: Calculation based on a boiling point of 776 K for C21H32N2O3
- Temp.:
- 25 °C
- Vapour pressure:
- 2.6 other: x10E-13 atm
- Remarks on result:
- other: Calculation based on a boiling point of 802 K for C23H36N2O3
Any other information on results incl. tables
Table 1: Atomic and strucural contributions of the molar refraction and parachor in the calculation of the boiling point for the three components of ZP-TIX 1014
component 1 (x=9) | component 2 (x=11) | component 3 (x=13) | |||||
Molecular feature | Frequency | Molar refraction (Rd) | Parachor (Pa) | Molar refraction (Rd) | Parachor (Pa) | Molar refraction (Rd) | Parachor (Pa) |
C | 19 | 45.942 | 174.8 | 50.778 | 193.2 | 55.614 | 211.6 |
H bonded to N | 1 | 1.1 | 12.5 | 1.1 | 12.5 | 1.1 | 12.5 |
H bonded to C | 27 | 29.7 | 415.8 | 34.1 | 477.4 | 38.5 | 539 |
o (In ether, ester) | 2 | 3.286 | 40 | 3.286 | 40 | 3.286 | 40 |
o (carbonyl) | 1 | 2.211 | 39 | 2.211 | 39 | 2.211 | 39 |
N (secondary amine) | 1 | 2.502 | 17.5 | 2.502 | 17.5 | 2.502 | 17.5 |
N (tertiary amine or ring) | 1 | 2.84 | 17.5 | 2.84 | 17.5 | 2.84 | 17.5 |
6-member ring | 1 | 0 | 0.8 | 0 | 0.8 | 0 | 0.8 |
Double bond | 6 | 10.398 | 114 | 10.398 | 114 | 10.398 | 114 |
Strain (RCOOR) | 1 | 0 | -3 | 0 | -3 | 0 | -3 |
Strain (R2NH) | 1 | 0 | -3 | 0 | -3 | 0 | -3 |
Strain (R3N) | 1 | 0 | -6 | 0 | -6 | 0 | -6 |
Strain (CX4) | 1 | 0 | -9 | 0 | -9 | 0 | -9 |
Sum | 97.979 | 810.9 | 107.215 | 890.9 | 116.451 | 970.9 |
Table 2: Contribution of the constant B in the calculation of the boiling point of the three components of ZP-TIX 1014
component 1 (x=9) | component 2 (x=11) | component 3 (x=13) | ||||
Molecular feature | Frequency | B | Frequency | B | Frequency | B |
Amines (secondary) | 1 | 2000 | 1 | 2000 | 1 | 2000 |
Amines (tertiary or ring) | 1 | -3000 | 1 | -3000 | 1 | -3000 |
Hydrocarbon (ester) | 1 | 15000 | 1 | 15000 | 1 | 15000 |
Ketone, Aldehyde | 1 | 15000 | 1 | 15000 | 1 | 15000 |
Paraffins | 10 | 40000 | 12 | 48000 | 14 | 56000 |
Sum | 69000 | 77000 | 85000 |
Applicant's summary and conclusion
- Conclusions:
- Based on the modified Watson Correlation in Annex of the OECD Guideline No. 104, the vapour pressures are respectively 7.8x10E-11, 4.3x10E-12 and 2.6x10E-13 atm for the three main components of the substance.
- Executive summary:
The estimation of the vapour pressure of ZP- TIX 1014 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 ZP-TIX 1014 was calculated to be approximately 476°C using Meissner's method.
The vapour pressure of ZP- TIX 1014 was estimated at 25°C for three main components based on the boiling point calculated and using the Modified Watson Correlation to be 7.8x10E-11, 4.3x10E-12 and 2.6x10E-13 atm for the three main components of the substance.
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