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EC number: 800-696-3 | CAS number: 78605-96-6
- 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:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: applicability of calculation demonstrated
- Principles of method if other than guideline:
- Antoine equation
- GLP compliance:
- no
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 0.29 Pa
- Conclusions:
- Amyl Cinnamic Aldehyde had a calculated Vapour Pressure of 0.29Pa at 20°C
- Executive summary:
Amyl Cinnamic Aldehyde had a calculated Vapour Pressure of 0.29Pa at 20°C
Reference
1. Equations
Used
The Antoine
equation is a three parameter equation relating vapour pressureto
temperature.
Ln P = A – B/(T-C) Equation
1
where Ln is the
natural log
P is the vapour pressure
T is the corresponding temperature (K)
Methods are needed to evaluate the three parameters A, B & C
Constant C is evaluated by Thomson’s Rule
C = -18+0.19T_{b}. Equation
2
Where T_{b}is
the boiling point at 1 atmosphere. Using
this equation, P is the vapour pressure in atmospheres.
From the Boiling Point Study in the dossier, T_{b}= 567.9K
Constant A is evaluated by using the value of the boiling point at
atmospheric pressure.
A= B/(T_{b}-C) Equation
3
Constant B is
evaluated by the integration of the Clausius-Clapeyron equation (seeHandbook
of Chemical Property Estimation Methods for derivation) to produce
B = ΔH_{b}/(ΔZRT_{b}^{2})
x [(T_{b}-C)^{2}] Equation
4
where ΔH_{b}is
the latent heat of vaporisation at the boiling point
ΔZ is the compressibility factor
R is the universal gas constant 1.987 cal/molK
ΔZ is taken as 0.97, see Miller
Lastly ΔH_{b}needs to be evaluated by the method of
Fishtine
ΔH_{b}/T_{b}= K_{F}(8.75+RlnT_{b}) Equation
5
K_{F}is a
factor dependant on the compound type & number of carbon atoms
From Handbook of Chemical Property Estimation Methods, Table
14-4, for an Aldehyde with 12-20 carbon atoms,
K_{F}= 1.01
The calculation is shown in the embedded spreadsheet (section 6). The
answer of 0.002 mmHg is within the range of applicability and so is a
valid method.
Calculation of Vapour Pressure for Amyl Cinnamic Aldehyde | |||||||||||||
For derivation of Equations see Tennants Fine Chemicals report for IUCLID , section 4 | |||||||||||||
A=B/(Tb-C) | |||||||||||||
B =dH/(dZRTb^2)x((Tb-C)^2) | |||||||||||||
C=-18+0.19xTb | |||||||||||||
dH= Kfx(8.75+RLnTb)xTb | dZ= | 0.97 | R= | 1.987 | |||||||||
TbK | Kf | LnTb | dH | T K | C | B | A | LnP | P atm | P mmHg | P Pa | ||
ACA | 567.9 | 1.01 | 6.341945 | 12246.74 | 293 | 89.901 | 4501.54 | 9.417468 | -12.7468 | 2.91E-06 | 0.002213 | 0.291163 | |
This is within applicability of the method. | |||||||||||||
I M Bowdery | |||||||||||||
08/01/2013 | |||||||||||||
Tennants Fine Chemicals | |||||||||||||
Description of key information
Amyl Cinnamic Aldehyde had a calculated Vapour Pressure of 0.29Pa at 20°C
Key value for chemical safety assessment
- Vapour pressure:
- 0.29 Pa
- at the temperature of:
- 20 °C
Additional information
1. Reason
for Carrying out Vapour Pressure Calculation & Choice of Equation
A search was
carried out to identify any reliable studies that were available. Only
one was identified but when approached the company did not have a
reliable report for the study and so a study could not be used.
There were two calculated values reported, one was based on the modified
Grain method but no company was identified; also the method is not
recommended (see discussion below). The
second one just quoted a value less than, so was not satisfactory.
So it was decided to carry out a calculation in-house and possible
methods were identified by reference to the standard Handbook of
Chemical Property Estimation Methods Chapter 14 Vapour Pressure. Two
methods are recommended, the range of applicability are as below:-
Antoine equation has applicability of 10^{-3}to 760mmHg
Modified Watson Correlation has applicability of 10^{-7}to
760mmHg
If the vapour pressure is greater than 10^{-3}mmHg, then the
Antoine equation is recommended. The
data quoted in the databases and HPV report were around 10^{-3}mmHg,
so this equation was used initially.
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