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EC number: 287-466-0 | CAS number: 85508-41-4
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- 1. HYPOTHESIS FOR THE ANALOGUE APPROACH
see attached justification in section 13
2. SOURCE AND TARGET CHEMICAL(S)
Source: Disperse Blue 291:1 Br
Target: Disperse Blue 291:1 Cl
3. ANALOGUE APPROACH JUSTIFICATION
see attached justification in section 13 - Reason / purpose for cross-reference:
- read-across source
- Key result
- Test no.:
- #1
- Temp.:
- 20 °C
- Vapour pressure:
- < 0.001 Pa
- Conclusions:
- The vapour pressure of the test substance was determined to be < 0.001 Pa at 20 °C.
- Executive summary:
The following vapour pressure values for the test item were extrapolated from the experimental data:
Based on the measured vapour pressure at 90 °C, the following upper limit vapour pressure values for the test item were calculated:
T / °C
p / hPa
p / Pa
20
< 1×10-5
< 1×10-3
25
< 1×10-5
< 1×10-3
50
< 1× 10-5
< 1× 10-3
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2016-03-16
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE: EPISUITE 4.1
2. MODEL : MPBPVP 1.43
3. SMILES USED AS INPUT FOR THE MODEL: Clc2cc(cc(c2/N=N/c1cc(OC)c(cc1NC(C)=O)N(CC=C)CC=C)[N+]([O-])=O)[N+]([O-])=O - Principles of method if other than guideline:
- Calculation method
Smile notation: Clc2cc(cc(c2/N=N/c1cc(OC)c(cc1NC(C)=O)N(CC=C)CC=C)[N+]([O-])=O)[N+]([O-])=O
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method.
The modified Grain method used by MPBPWIN is a modification and significant improvement of the modified Watson method. It is applicable to solids, liquids and gases.
Estimation Accuracy
The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30 deg C (the vast majority at 25 or 20 deg C). The experimental values were taken from the PHYSPROP Database that is part of the EPI Suite. For this test, the CAS numbers were run through MPBPWIN as a standard batch-mode run (using the default VP estimation temperature of 25 deg C) and the batch estimates were compared to PHYSPROP's experimental VP.
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points. For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
r2 = 0.949
std deviation = 0.59
avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data. - GLP compliance:
- no
- Type of method:
- other: Expert Judgment
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: Prediction made by Epiwin 4.1 of the US EPA by a Modified Grain method
- Conclusions:
- Vp= 5.39E-013 Pa.
- Executive summary:
Column 2 of the REACH Regulation Annex VII provides the following specific rules for adaptation of the standard information requirement for vapour pressure.
The study does not need to be conducted if the melting point is above 300 °C. If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient.’
Based on the OECD Guideline 104, the calculated values of the vapour pressure can be used:
- for deciding which of the experimental methods is appropriate,
- for providing an estimate or limit value in cases where the experimental method cannot be applied due to technical reasons (including where the vapour pressure is very low, e.g., less than 10-3 Pa).
The estimation method proposed by the OECD 104 is the modified Watson correlation, for which the only experimental data required is the normal boiling point.
The substance during the DSC analysis showed a melting range between 124 -171 °C (onset at 144.5 °C, enthalpy = - 37.6 J/g), followed by two decomposition event, the first between 194-245 °C (onset at 217.3 °C, enthalpy = 256.2 J/g) and the second between 244-310 °C (onset = 247.4 °C, enthalpy = 62.1 J/g).
Therefore, the modified Watson correlation cannot be used. Nevertheless a prediction made by Epiwin 4.1 of the US EPA by a Modified Grain method has been conducted and the vapour resulted: 5.39E-013 Pa, at 25 °C.
The smile notation used for estimation is: Clc2cc(cc(c2/N=N/c1cc(OC)c(cc1NC(C)=O)N(CC=C)CC=C)[N+]([O-])=O)[N+]([O-])=O.
The predicted value of vapour pressure is out of the recommended range of the pressures of the methods reported in the OECD Guideline (10^-5 – 10^5 Pa), therefore the calculated value has been reported as key value for the Chemical Safety Assessment.
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 2017-02-15 to 2017-02-22
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- effusion method: by loss of weight or by trapping vaporisate
- Key result
- Test no.:
- #1
- Temp.:
- 20 °C
- Vapour pressure:
- < 0.001 Pa
- Conclusions:
- The vapour pressure of the test substance was determined to be < 0.001 Pa at 20 °C.
- Executive summary:
The following vapour pressure values for the test item were extrapolated from the experimental data:
Based on the measured vapour pressure at 90 °C, the following upper limit vapour pressure values for the test item were calculated:
T / °C
p / hPa
p / Pa
20
< 1×10-5
< 1×10-3
25
< 1×10-5
< 1×10-3
50
< 1× 10-5
< 1× 10-3
Referenceopen allclose all
Individual results
Vapour pressure balance
The vapour pressure was measured in the temperature range of 50 °C to 100 °C. The derived vapour pressures at the corresponding temperatures are listed in Table 1.
Table1: Measured vapour pressures and corresponding temperatures
Temperature / °C |
Vapour pressure / hPa |
50 |
7.2 × 10-6 |
60 |
1.4 × 10-5 |
70 |
2.2 × 10-5 |
80 |
2.7 × 10-5 |
90 |
3.2 × 10-5 |
100 |
3.0 × 10-5 |
Since the test did not yield vapour pressures sufficiently high to extrapolate to 20, 25 and 50 °C these values were estimated. According to the Antoine equation, the vapour pressure can be calculated.
For an extrapolation to lower temperatures a conservative assumption of the Antoine constant C is 273.15. This results in a linear dependency of log(p) of the inverse Temperature 1/T (in K). Values for the resulting slope of the Antoine equation (constant B) for similar substances (e.g. see report 20160366.03) have been estimated to be in the range of -2000. Thus, for a conservative estimation of the vapour pressure of the test item at 20, 25 and 50 °C, a value of -2000 for constant B and a value of 273.15 for constant C, respectively, were used.
The data point of the second measurement which showed the highest vapour pressure was used as the starting point for the calculation. The measured vapour pressure at 90 °C was 3.2 × 10 -5 hPa.
Based on this assumption, the constant A of the Antoine equation was calculated.
Subsequently, the vapour pressure at 20, 25 and 50 °C can be calculated with the Antoine equation as follows:
Table2: Calculated vapour pressure at 20, 25 and 50 °C
T / °C |
p / hPa |
p / Pa |
20 |
< 1.6×10-6 |
< 1.6×10-4 |
25 |
< 2.0×10-6 |
< 2.0×10-4 |
50 |
< 6.7×10-6 |
< 6.7×10-4 |
This is a conservative estimation of the vapour pressure of the test item for the listed temperatures. In order to further ensure a conservative approach the vapour pressures were rounded up to the next order of magnitude in order to obtain final upper limit values for the vapour pressure.
Table3: Final upper limit values for the vapour pressure at 20, 25 and 50 °C
T / °C |
p / hPa |
p / Pa |
20 |
< 1×10-5 |
< 1×10-3 |
25 |
< 1×10-5 |
< 1×10-3 |
50 |
< 1×10-5 |
< 1×10-3 |
Vp= 5.39E-013 Pa.
This result was estimated by QSAR according to the Modified Grain method.
Smile notation used for prediction:
Clc2cc(cc(c2/N=N/c1cc(OC)c(cc1NC(C)=O)N(CC=C)CC=C)[N+]([O-])=O)[N+]([O-])=O
Individual results
Vapour pressure balance
The vapour pressure was measured in the temperature range of 50 °C to 100 °C. The derived vapour pressures at the corresponding temperatures are listed in Table 1.
Table1: Measured vapour pressures and corresponding temperatures
Temperature / °C |
Vapour pressure / hPa |
50 |
7.2 × 10-6 |
60 |
1.4 × 10-5 |
70 |
2.2 × 10-5 |
80 |
2.7 × 10-5 |
90 |
3.2 × 10-5 |
100 |
3.0 × 10-5 |
Since the test did not yield vapour pressures sufficiently high to extrapolate to 20, 25 and 50 °C these values were estimated. According to the Antoine equation, the vapour pressure can be calculated.
For an extrapolation to lower temperatures a conservative assumption of the Antoine constant C is 273.15. This results in a linear dependency of log(p) of the inverse Temperature 1/T (in K). Values for the resulting slope of the Antoine equation (constant B) for similar substances (e.g. see report 20160366.03) have been estimated to be in the range of -2000. Thus, for a conservative estimation of the vapour pressure of the test item at 20, 25 and 50 °C, a value of -2000 for constant B and a value of 273.15 for constant C, respectively, were used.
The data point of the second measurement which showed the highest vapour pressure was used as the starting point for the calculation. The measured vapour pressure at 90 °C was 3.2 × 10 -5 hPa.
Based on this assumption, the constant A of the Antoine equation was calculated.
Subsequently, the vapour pressure at 20, 25 and 50 °C can be calculated with the Antoine equation as follows:
Table2: Calculated vapour pressure at 20, 25 and 50 °C
T / °C |
p / hPa |
p / Pa |
20 |
< 1.6×10-6 |
< 1.6×10-4 |
25 |
< 2.0×10-6 |
< 2.0×10-4 |
50 |
< 6.7×10-6 |
< 6.7×10-4 |
This is a conservative estimation of the vapour pressure of the test item for the listed temperatures. In order to further ensure a conservative approach the vapour pressures were rounded up to the next order of magnitude in order to obtain final upper limit values for the vapour pressure.
Table3: Final upper limit values for the vapour pressure at 20, 25 and 50 °C
T / °C |
p / hPa |
p / Pa |
20 |
< 1×10-5 |
< 1×10-3 |
25 |
< 1×10-5 |
< 1×10-3 |
50 |
< 1×10-5 |
< 1×10-3 |
Description of key information
The following vapour pressure values for the test item were extrapolated from the experimental data.
Based on the measured vapour pressure at 90 °C, the following upper limit vapour pressure values for the test item were calculated:
T / °C |
p / hPa |
p / Pa |
20 |
< 1×10-5 |
< 1×10-3 |
25 |
< 1×10-5 |
< 1×10-3 |
50 |
< 1× 10-5 |
< 1× 10-3 |
In addition, the vapour pressure was estimated using Epiwin 4.1 of the US EPA by a Modified Grain method to be5.39E-013 Pa, at 25 °C.
The smile notation used for estimation is:Clc2cc(cc(c2/N=N/c1cc(OC)c(cc1NC(C)=O)N(CC=C)CC=C)[N+]([O-])=O)[N+]([O-])=O.
Key value for chemical safety assessment
- Vapour pressure:
- 0 hPa
- at the temperature of:
- 25 °C
Additional information
The vapour pressure was measured in the temperature range of 50 °C to 100 °C. Since the test did not yield vapour pressures sufficiently high to extrapolate to 20, 25 and 50 °C these values were estimated according to the Antoine equation as follows:
Calculated vapour pressure at 20, 25 and 50 °C
T / °C |
p / hPa |
p / Pa |
20 |
< 1.6×10-6 |
< 1.6×10-4 |
25 |
< 2.0×10-6 |
< 2.0×10-4 |
50 |
< 6.7×10-6 |
< 6.7×10-4 |
This is a conservative estimation of the vapour pressure of the test item for the listed temperatures. In order to further ensure a conservative approach the vapour pressures were rounded up to the next order of magnitude in order to obtain final upper limit values for the vapour pressure.
Final upper limit values for the vapour pressure at 20, 25 and 50 °C
T / °C |
p / hPa |
p / Pa |
20 |
< 1×10-5 |
< 1×10-3 |
25 |
< 1×10-5 |
< 1×10-3 |
50 |
< 1×10-5 |
< 1×10-3 |
In addition, the vapour pressure was estimated using Epiwin 4.1 of the US EPA by a Modified Grain method to be 5.39E-013 Pa, at 25 °C.
The smile notation used for estimation is:Clc2cc(cc(c2/N=N/c1cc(OC)c(cc1NC(C)=O)N(CC=C)CC=C)[N+]([O-])=O)[N+]([O-])=O.
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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.
