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EC number: 813-271-2 | CAS number: 439661-46-8
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Oct 2016 - April 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- March 2006
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- effusion method: Knudsen cell
- Specific details on test material used for the study:
- Designation in Test Facility: 16082904G
Date of Receipt: 29. Aug. 2016
Condition at Receipt: Room temperature, in proper conditions
Name: ROC-601
Batch no.: S23PSG0816
Appearance: white crystalline powder
Composition: 99.5% purity, see analytical certificate page 20
CAS No.: 439661-46-8
EINECS-No.: not yet assigned
Molecular formula: C20H26O5
Molecular weight: 346.42 g/mol
Purity: 99.5% by LC-UV
Homogeneity: uniform crystalline powder
Stability: H2O: unknown; EtOH: unknown; acetone: unknown; CH3CN: unknown; DMSO: unknown
Solubility: H2O: unknown; EtOH: unknown; acetone: unknown; CH3CN: unknown; DMSO: unknown
Production date: 29. June 2016
Expiry date: July 2017
Storage: Room Temperature (20 ±5 °C), keep away from light. The test item was stored in the test facility in a closed vessel at 16.6 – 20.5 °C, protected from light.
SMILES Code: C(=O)(C(=C)C)OCCCCCCOc1ccc(C=CC(=O)OC)cc1 - Test no.:
- #6
- Temp.:
- 105 °C
- Vapour pressure:
- 0.001 Pa
- Test no.:
- #7
- Temp.:
- 120 °C
- Vapour pressure:
- 0.002 Pa
- Test no.:
- #8
- Temp.:
- 135 °C
- Vapour pressure:
- 0.004 Pa
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: calculated from the regression equation
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: calculated from the regression equation
- Conclusions:
- Vapour pressure at 20 °C: 1.39 * 10-06 Pa
Vapour pressure at 25 °C: 2.25 * 10-06 Pa - Executive summary:
The vapour pressure of the test item ROC-601 was determined at eight different temperatures (30, 45, 60, 75, 90, 105, 120 and 135 °C) following EU A.4 using the effusion method (weight loss). Experiments 1 – 5 showed no relevant or reproducible weight loss. When visible contaminations, caused by explosive evaporation of the test item, were observed, the cells were meticulously cleaned and weighed. This weight was used as initial weight for the subsequent measurements. To avoid bias, these measurements were not used for calculations (First measurements of experiments 6 and 7).
Three experiments (at 105, 120 and 135 °C) could be evaluated as they showed relevant and reproducible weight loss. All evaluated experiments showed good reproducibility, giving relative standard deviations of less than 17 % and very good correlation.
Therefore, the result of the test can be considered valid.
For the test item ROC-601, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:
Vapour pressure at 20 °C: 1.39* 10-06 Pa
Vapour pressure at 25 °C: 2.25* 10-06 Pa
The linear regression of log P vs. 1/T gave a correlation coefficient r of -0.9999, showing good repeatability and precision. Therefore, the determination is considered as valid. No deviations from the study plan or from the guideline were ascertained.
Reference
Sample Weights
The mass of sample in the respective cell is presented in the following table:
Sample Weights
Parameter |
Cell empty |
Cell + test item |
Cell + test item + cap |
Test item |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
2.57213 |
2.99646 |
3.24895 |
0.42433 |
Knudsen-cell 2 |
2.57016 |
2.96017 |
3.21437 |
0.39001 |
Knudsen-cell 3 |
2.58118 |
2.97258 |
3.22772 |
0.39140 |
Knudsen-cell 4 |
2.59267 |
2.99441 |
3.24853 |
0.40174 |
Measurement Data: The data of the evaluated experiments is presented in the following tables:
Measurement Data Experiment 1
Experiment |
1 |
|
|
|
Nom. Temperature |
30 |
C |
|
|
Date and time START |
|
07.11.2016 15:30 |
08.11.2016 14:35 |
09.11.2016 15:39 |
Date and time END |
|
08.11.2016 13:35 |
09.11.2016 14:40 |
10.11.2016 13:25 |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24895 |
3.24889 |
3.24885 |
3.24882 |
Knudsen-cell 2 |
3.21437 |
3.21436 |
3.21435 |
3.21432 |
Knudsen-cell 3 |
3.22772 |
3.22773 |
3.22766 |
3.22771 |
Knudsen-cell 4 |
3.24853 |
3.24843 |
3.24839 |
3.24839 |
Measurement Data Experiment 2
Experiment |
2 |
|
|
|
Nom. Temperature |
45 |
C |
|
|
Date and time START |
|
10.11.2016 14:25 |
14.11.2016 13:15 |
15.11.2016 14:11 |
Date and time END |
|
11.11.2016 13:15* |
15.11.2016 13:00 |
16.11.2016 13:20 |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24882 |
3.24879 |
3.24877 |
3.24880 |
Knudsen-cell 2 |
3.21432 |
3.21428 |
3.21422 |
3.21422 |
Knudsen-cell 3 |
3.22771 |
3.22767 |
3.22768 |
3.22761 |
Knudsen-cell 4 |
3.24839 |
3.24835 |
3.24834 |
3.24842 |
Measurement Data Experiment 3
Experiment |
3 |
|
|
|
Nom. Temperature |
60 |
C |
|
|
Date and time START |
|
16.11.2016 16:08 |
17.11.2016 13:40 |
21.11.2016 13:35 |
Date and time END |
|
17.11.2016 12:50 |
18.11.2016 11:00* |
22.11.2016 12:50 |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24880 |
3.24901 |
3.24900 |
3.24885 |
Knudsen-cell 2 |
3.21422 |
3.21436 |
3.21435 |
3.21435 |
Knudsen-cell 3 |
3.22761 |
3.22770 |
3.22769 |
3.22767 |
Knudsen-cell 4 |
3.24842 |
3.24850 |
3.24847 |
3.24846 |
Measurement Data Experiment 4
Experiment |
4 |
|
|
|
Nom. Temperature |
75 |
°C |
|
|
Date and time START |
|
22.11.2016 14:00 |
23.11.2016 14:05 |
24.11.2016 14:00 |
Date and time END |
|
23.11.2016 12:55 |
24.11.2016 12:50 |
25.11.2016 12:55* |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24885 |
3.24880 |
3.24869 |
3.24870 |
Knudsen-cell 2 |
3.21435 |
3.21430 |
3.21417 |
3.21416 |
Knudsen-cell 3 |
3.22767 |
3.22767 |
3.22763 |
3.22762 |
Knudsen-cell 4 |
3.24846 |
3.24837 |
3.24833 |
3.24832 |
Measurement Data Experiment 5
Experiment |
5 |
|
|
|
Nom. Temperature |
90 |
°C |
|
|
Date and time START |
|
28.11.2016 14:00 |
29.11.2016 11:00 |
30.11.2016 14:00 |
Date and time END |
|
29.11.2016 10:00 |
30.11.2016 13:05 |
01.12.2016 13:05 |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24870 |
3.24863 |
3.24854 |
3.24861 |
Knudsen-cell 2 |
3.21416 |
3.21408 |
3.21401 |
3.21400 |
Knudsen-cell 3 |
3.22762 |
3.22744 |
3.22731 |
3.22732 |
Knudsen-cell 4 |
3.24832 |
3.24821 |
3.24811 |
3.24806 |
Measurement Data Experiment 6
Experiment |
6 |
|
|
|
Nom. Temperature |
105 |
°C |
|
|
Date and time START |
|
01.12.2016 14:05 |
05.12.2016 13:20 |
06.12.2016 14:00 |
Date and time END |
|
02.12.2016 12:55* |
06.12.2016 13:00 |
07.12.2016 13:00 |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24861 |
3.24844 |
3.24821 |
3.24798 |
Knudsen-cell 2 |
3.21400 |
3.21398 |
3.21376 |
3.21348 |
Knudsen-cell 3 |
3.22732 |
3.22725 |
3.22704 |
3.22680 |
Knudsen-cell 4 |
3.24806 |
3.24798 |
3.24785 |
3.24763 |
Measurement Data Experiment 7
Experiment |
7 |
|
|
|
Nom. Temperature |
120 |
°C |
|
|
Date and time START |
|
07.12.2016 13:50 |
08.12.2016 14:30 |
12.12.2016 13:00 |
Date and time END |
|
08.12.2016 13:15 |
09.12.2016 12:55* |
13.12.2016 13:04 |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24798 |
3.24777 |
3.24725 |
3.24680 |
Knudsen-cell 2 |
3.21348 |
3.21347 |
3.21299 |
3.21251 |
Knudsen-cell 3 |
3.22680 |
3.22677 |
3.22626 |
3.22581 |
Knudsen-cell 4 |
3.24763 |
3.24745 |
3.24698 |
3.24639 |
Measurement Data Experiment 8
Experiment |
8 |
|
|
|
Nom. Temperature |
135 |
°C |
|
|
Date and time START |
|
13.12.2016 14:15 |
14.12.2016 13:40 |
15.12.2016 14:00 |
Date and time END |
|
14.12.2016 13:15 |
15.12.2016 13:10 |
16.12.2016 13:59 |
Parameter |
Weight m |
Weight m |
Weight m |
Weight m |
Unit |
g |
g |
g |
g |
Knudsen-cell 1 |
3.24680 |
3.24559 |
3.24457 |
3.24355 |
Knudsen-cell 2 |
3.21251 |
3.21118 |
3.21005 |
3.20899 |
Knudsen-cell 3 |
3.22581 |
3.22465 |
3.22364 |
3.22269 |
Knudsen-cell 4 |
3.24639 |
3.24502 |
3.24413 |
3.24320 |
*The samples were stored in an exsiccator after the weighings until start of the next measurement series due to organisational reasons.
Observations
60 °C: At the first measurement of the third experiment it was observed that the test item was completely melted.
105 °C: At the first measurement of the sixth experiment all vials were contaminated. Therefore, they were meticulously cleaned and weighed. To avoid bias these values were not used for calculation.
120 °C: At the first measurement of the seventh experiment all vials were slightly contaminated. Therefore, they were meticulously cleaned and weighed. To avoid bias these values were not used for calculation.
Calculation of Results
Equation
The vapour pressure was calculated using the following equation:
p = m / KAt (2 PiRT/M)E1/2
with the following equation parameters
Parameter |
Explanation |
Source/Value |
p |
vapour pressure in Pa |
to be calculated |
m |
weight loss in kg |
value given in tables is divided by 1000 |
t |
time in s |
as given in tables |
A |
area of aperture in m2 |
7.854 * 10-7m2 |
K |
correction factor |
0.909 |
R |
universal gas constant in J/Mol*K |
8.314472 |
T |
temperature in K |
as given in tables |
M |
molecular weight in kg/Mol |
0.34642 |
The correction factor is depending on the relation length/radius of the aperture of the Knudsen cell. The following factors are stated in the literature (E.D.Cater, Ch.2A, Physicochem. Measurements in Metal Research, Part 1, R.A. Rapp, Ed., John Wiley, New York, 1970).
Correction factor K
Relation |
0.1 |
0.2 |
0.4 |
0.5 |
0.6 |
0.8 |
1.0 |
K |
0.952 |
0.909 |
0.834 |
0.801 |
0.771 |
0.718 |
0.672 |
With the chosen length of the aperture 0.1 mm and the chosen radius 0.5 mm, a relation of 0.2 was calculated, and a correction factor of 0.909 was chosen.
Calculation of Results:
Experiments 1 – 5 yielded no relevant or reproducible weight loss. Therefore, they were not used for calculation.
All calculation results are given in the tables below and on the following pages.
In all tables, E-0X represents multiplication with 10-X.
Calculation Results Experiment 6
Experiment |
6 |
|
|
|
|
|
|
|
|
||
Real Temperature in K |
378.2 |
|
|
|
|
|
|
|
|
||
Real Temperature in °C |
105.0 |
|
|
|
|
|
|
|
|
||
Date of Measurement |
02.12.2016 12:55 |
06.12.2016 13:00 |
07.12.2016 13:00 |
||||||||
Elapsed Time in s |
82200 |
85200 |
82800 |
||||||||
Parameter |
Weight loss |
to be used |
Vapour pressure |
Weight loss |
to be used |
Vapour pressure |
Weight loss |
to be used |
Vapour pressure |
||
Unit |
g |
yes/no |
Pa |
g |
yes/no |
Pa |
g |
yes/no |
Pa |
||
Knudsen-cell 1 |
0.00017 |
no |
|
0.00023 |
yes |
9.03E-04 |
0.00023 |
yes |
9.29E-04 |
||
Knudsen-cell 2 |
0.00002 |
no |
|
0.00022 |
yes |
8.64E-04 |
0.00028 |
yes |
1.13E-03 |
||
Knudsen-cell 3 |
0.00007 |
no |
|
0.00021 |
yes |
8.25E-04 |
0.00024 |
yes |
9.70E-04 |
||
Knudsen-cell 4 |
0.00008 |
no |
|
0.00013 |
yes |
5.10E-04 |
0.00022 |
yes |
8.89E-04 |
||
Mean |
|
no |
|
|
yes |
7.75E-04 |
|
yes |
9.80E-04 |
||
Standard deviation: |
|
|
|
|
|
1.80E-04 |
|
|
1.06E-04 |
||
Mean of measured values: |
|
8.776E-04 |
|
|
|
|
|
|
|||
Standard deviation: |
|
1.444E-04 |
RSD: |
16.5% |
|
|
|
|
|||
If “no” is stated in the respective column: measurement was not considered for the calculation of the mean.
Calculation Results Experiment 7
Experiment |
7 |
|
|
|
|
|
|
|
|
||
Real Temperature in K |
393.2 |
|
|
|
|
|
|
|
|
||
Real Temperature in °C |
120.0 |
|
|
|
|
|
|
|
|
||
Date of Measurement |
08.12.2016 13:15 |
09.12.2016 12:55 |
13.12.2016 13:04 |
||||||||
Elapsed Time in s |
84300 |
80700 |
86640 |
||||||||
Parameter |
Weight loss |
to be used |
Vapour pressure |
Weight loss |
to be used |
Vapour pressure |
Weight loss |
to be used |
Vapour pressure |
||
Unit |
g |
yes/no |
Pa |
g |
yes/no |
Pa |
g |
yes/no |
Pa |
||
Knudsen-cell 1 |
0.00021 |
no |
|
0.00052 |
yes |
2.20E-03 |
0.00045 |
yes |
1.77E-03 |
||
Knudsen-cell 2 |
0.00001 |
no |
|
0.00048 |
yes |
2.03E-03 |
0.00048 |
yes |
1.89E-03 |
||
Knudsen-cell 3 |
0.00003 |
no |
|
0.00051 |
yes |
2.16E-03 |
0.00045 |
yes |
1.77E-03 |
||
Knudsen-cell 4 |
0.00018 |
no |
|
0.00047 |
yes |
1.99E-03 |
0.00059 |
yes |
2.32E-03 |
||
Mean |
|
no |
|
|
yes |
2.09E-03 |
|
yes |
1.94E-03 |
||
Standard deviation: |
|
|
|
|
|
1.01E-04 |
|
|
2.62E-04 |
||
Mean of measured values: |
|
2.015E-03 |
|
|
|
|
|
|
|||
Standard deviation: |
|
1.084E-04 |
RSD: |
5.4% |
|
|
|
|
|||
If “no” is stated in the respective column: measurement was not considered for the calculation of the mean (see chapter8.3).
Calculation Results Experiment 8
Experiment |
8 |
|
|
|
|
|
|
|
|
||
Real Temperature in K |
408.2 |
|
|
|
|
|
|
|
|
||
Real Temperature in °C |
135.0 |
|
|
|
|
|
|
|
|
||
Date of Measurement |
14.12.2016 13:15 |
15.12.2016 13:10 |
16.12.2016 13:59 |
||||||||
Elapsed Time in s |
82800 |
84600 |
86340 |
||||||||
Parameter |
Weight loss |
to be used |
Vapour pressure |
Weight loss |
to be used |
Vapour pressure |
Weight loss |
to be used |
Vapour pressure |
||
Unit |
g |
yes/no |
Pa |
g |
yes/no |
Pa |
g |
yes/no |
Pa |
||
Knudsen-cell 1 |
0.00121 |
yes |
5.08E-03 |
0.00102 |
yes |
4.19E-03 |
0.00102 |
yes |
4.11E-03 |
||
Knudsen-cell 2 |
0.00133 |
yes |
5.58E-03 |
0.00113 |
yes |
4.64E-03 |
0.00106 |
yes |
4.27E-03 |
||
Knudsen-cell 3 |
0.00116 |
yes |
4.87E-03 |
0.00101 |
yes |
4.15E-03 |
0.00095 |
yes |
3.82E-03 |
||
Knudsen-cell 4 |
0.00137 |
yes |
5.75E-03 |
0.00089 |
yes |
3.66E-03 |
0.00093 |
yes |
3.74E-03 |
||
Mean |
|
yes |
5.32E-03 |
|
yes |
4.16E-03 |
|
yes |
3.98E-03 |
||
Standard deviation: |
|
|
4.15E-04 |
|
|
4.03E-04 |
|
|
2.44E-04 |
||
Mean of measured values: |
|
4.488E-03 |
|
|
|
|
|
|
|||
Standard deviation: |
|
7.257E-04 |
RSD: |
16.2% |
|
|
|
|
|||
Evaluation: The measured values for temperature and vapour pressure were evaluated as follows:
Evaluation of Calculated Values
Parameter |
T |
Mean P |
1/T |
log P |
Unit |
K |
Pa |
1/K |
log Pa |
Values |
378.2 |
8.78E-04 |
2.6441E-03 |
-3.0567 |
393.2 |
2.02E-03 |
2.5432E-03 |
-2.6956 |
|
408.2 |
4.49E-03 |
2.4498E-03 |
-2.3479 |
In this table, E-0X represents multiplication with 10-X.
A graph with log P vs. 1/T was plotted. Since the values were correlated by a linear relation, the data could be fitted by linear regression.
Parameters of Linear Regression
Parameter |
Value |
Slope |
-3646.5 |
Intercept |
6.5828 |
Correlation Coefficient r |
-0.9999 |
Coefficient of Determination r2 |
0.9999 |
Description of key information
The vapour pressure of the test item ROC-601 was determined at eight different temperatures (30, 45, 60, 75, 90, 105, 120 and 135 °C) following EU A.4 using the effusion method (weight loss). Whereas experiments 1 – 5 showed no relevant or reproducible weight loss, the results of experiments 6 - 7 could be evaluated as they showed relevant and reproducible weight loss. All evaluated experiments showed good reproducibility, giving relative standard deviations of less than 17 % and very good correlation (the linear regression of log P vs. 1/T gave a correlation coefficient r of -0.9999, showing good repeatability and precision.). Therefore, the result of the test can be considered valid.
For the test item ROC-601, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:
Vapour pressure at 20 °C: 1.39* 10-06 Pa
Vapour pressure at 25 °C: 2.25* 10-06 Pa
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °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.
