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EC number: 203-321-6 | CAS number: 105-67-9
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached justification section' for QPRF containing methodology and domain evaluation details.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The vapour pressure (VP) value for the test substance were estimated using the Mean of Antoine & Grain methods of the MPBPWIN v1.44 program in EPI SuiteTM v4.11. The VP values were predicted for the main constituent and the impurity (present at >0.1%) using SMILES codes as the input parameter.
- Type of method:
- other: Modified Grain method/Mean of Antoine & Grain methods (using the MPBPWIN v1.44 program in EPI SuiteTM v4.11)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 13.9 Pa
- Remarks on result:
- other: predicted value for the main constituent
- Remarks:
- indicates low vapour pressure or volatility
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 2.73 Pa
- Remarks on result:
- other: predicted value for the impurity
- Remarks:
- indicates low vapour pressure or volatility
- Conclusions:
- Using the mean of Antoine and Grain methods, the VP values for the main constituent and the impurity were predicted to be 13.9 and 2.73 Pa at 25°C respectively.
- Executive summary:
The vapour pressure (VP) value for the test substance was predicted using the Antoine and Grain methods of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). The VP values were predicted for the main constituent as well as the impurity (present above 0.1%) using SMILES codes as the input parameter. Using the mean of Antoine and Grain methods, the VP values for the main constituent and the impurity were predicted to be 13.9 and 2.73 Pa at 25°C respectively (US EPA, 2021). The predicted VP values suggest that the test substance is likely to have low volatility potential (ECHA, 2017) and low fugacity (ECHA, 2009), leading to low inhalation exposure to users and environmental exposure through air or via volatilization from water. The predictions were overall assessed to be within the molecular and structural domains. Further, considering the similarity between predicted and the experimental values for the three nearest structural analogues the overall predictions for the constituents can be considered to be accurate with low uncertainty.
Reference
Table 1: Vapour pressure predictions: Modified Grain Method/Mean of Antoine & Grain methods
Constituents |
Mean/adjusted conc |
VP (Pa at 25˚C) |
Domain evaluation |
2,4-xylenol |
99.50 % |
13.9 |
MW, MP, BP, VP (ID) |
2,4,6-trimethylphenol |
0.50 % |
2.73 |
MW, MP, VP (ID), BP (OD) |
Details on result:
| Experimental Database Structure Match: | ||||||||
| Name : 2,4-DIMETHYLPHENOL | ||||||||
| CAS Num : 000105-67-9 | ||||||||
| Exp MP (deg C): 24.5 | ||||||||
| Exp BP (deg C): 210.9 | ||||||||
| Exp VP (mm Hg): 1.02E-01 | ||||||||
| (Pa ): 1.36E+001 | ||||||||
| Exp VP (deg C): 25 | ||||||||
| Exp VP ref : DAUBERT,TE & DANNER,RP (1993) | ||||||||
| SMILES : Cc1ccc(O)c(C)c1 | ||||||||
| CHEM : | ||||||||
| MOL FOR: C8 H10 O1 | ||||||||
| MOL WT : 122.17 | ID | 943.17 | ||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ||||||||
| Boiling Point: 210.67 deg C (Adapted Stein and Brown Method) | ID | 226.85 °C | ||||||
| Melting Point: 57.42 deg C (Adapted Joback Method) | ||||||||
| Melting Point: 9.35 deg C (Gold and Ogle Method) | ||||||||
| Mean Melt Pt : 33.38 deg C (Joback; Gold,Ogle Methods) | ||||||||
| Selected MP: 25.37 deg C (Weighted Value) | ID | 350 °C | ||||||
| Vapor Pressure Estimations (25 deg C): | ||||||||
| (Using BP: 210.90 deg C (exp database)) | ||||||||
| (MP not used for liquids) | ||||||||
| VP: 0.113 mm Hg (Antoine Method) | ||||||||
| : 15 Pa (Antoine Method) | ||||||||
| VP: 0.0952 mm Hg (Modified Grain Method) | ||||||||
| : 12.7 Pa (Modified Grain Method) | ||||||||
| VP: 0.318 mm Hg (Mackay Method) | ||||||||
| : 42.4 Pa (Mackay Method) | ||||||||
| Selected VP: 0.104 mm Hg (Mean of Antoine & Grain methods) | ||||||||
| : 13.9 Pa (Mean of Antoine & Grain methods) | ID | 1.33E-4 Pa | ||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 2 | -CH3 | 21.98 | 43.96 | ||||||||
| Group | 1 | -OH (phenol) | 70.48 | 70.48 | ||||||||
| Group | 3 | CH (aromatic) | 28.53 | 85.59 | ||||||||
| Group | 3 | -C (aromatic) | 30.76 | 92.28 | ||||||||
| * | | Equation Constant | | 198.18 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 490.49 | ||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 483.83 | ||||||||
| | BOILING POINT in deg C | 210.67 | ||||||||
| ------------------------------------------------------- | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 2 | -CH3 | -5.10 | -10.20 | ||||||||
| Group | 1 | -OH (phenol) | 82.83 | 82.83 | ||||||||
| Group | 3 | CH (aromatic) | 8.13 | 24.39 | ||||||||
| Group | 3 | -C (aromatic) | 37.02 | 111.06 | ||||||||
| * | | Equation Constant | | 122.50 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT | MELTING POINT in deg Kelvin | 330.58 | ||||||||
| | MELTING POINT in deg C | 57.42 | ||||||||
| Experimental Database Structure Match: | ||||||||
| Name : 2,4,6-TRIMETHYLPHENOL | ||||||||
| CAS Num : 000527-60-6 | ||||||||
| Exp MP (deg C): 73 | ||||||||
| Exp BP (deg C): 220 | ||||||||
| Exp VP (mm Hg): 1.74E-02 (extrapolated) | ||||||||
| (Pa ): 2.32E+000 | ||||||||
| Exp VP (deg C): 25 | ||||||||
| Exp VP ref : BOUBLIK,T ET AL. (1984) | ||||||||
| SMILES : Cc1cc(C)c(O)c(C)c1 | ||||||||
| CHEM : | ||||||||
| MOL FOR: C9 H12 O1 | ||||||||
| MOL WT : 136.20 | ID | 943.17 | ||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ||||||||
| Boiling Point: 229.63 deg C (Adapted Stein and Brown Method) | OD | 226.85 °C | ||||||
| Melting Point: 81.21 deg C (Adapted Joback Method) | ||||||||
| Melting Point: 20.42 deg C (Gold and Ogle Method) | ||||||||
| Mean Melt Pt : 50.81 deg C (Joback; Gold,Ogle Methods) | ||||||||
| Selected MP: 40.68 deg C (Weighted Value) | ID | 350 °C | ||||||
| Vapor Pressure Estimations (25 deg C): | ||||||||
| (Using BP: 220.00 deg C (exp database)) | ||||||||
| (Using MP: 73.00 deg C (exp database)) | ||||||||
| VP: 0.0238 mm Hg (Antoine Method) | ||||||||
| : 3.17 Pa (Antoine Method) | ||||||||
| VP: 0.0204 mm Hg (Modified Grain Method) | ||||||||
| : 2.73 Pa (Modified Grain Method) | ||||||||
| VP: 0.0687 mm Hg (Mackay Method) | ||||||||
| : 9.16 Pa (Mackay Method) | ||||||||
| Selected VP: 0.0204 mm Hg (Modified Grain Method) | ||||||||
| : 2.73 Pa (Modified Grain Method) | ID | 1.33E-4 Pa | ||||||
| Subcooled liquid VP: 0.0519 mm Hg (25 deg C, exp database VP ) | ||||||||
| : 6.92 Pa (25 deg C, exp database VP ) | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 3 | -CH3 | 21.98 | 65.94 | ||||||||
| Group | 1 | -OH (phenol) | 70.48 | 70.48 | ||||||||
| Group | 2 | CH (aromatic) | 28.53 | 57.06 | ||||||||
| Group | 4 | -C (aromatic) | 30.76 | 123.04 | ||||||||
| * | | Equation Constant | | 198.18 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 514.70 | ||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 502.79 | ||||||||
| | BOILING POINT in deg C | 229.63 | ||||||||
| ------------------------------------------------------- | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 3 | -CH3 | -5.10 | -15.30 | ||||||||
| Group | 1 | -OH (phenol) | 82.83 | 82.83 | ||||||||
| Group | 2 | CH (aromatic) | 8.13 | 16.26 | ||||||||
| Group | 4 | -C (aromatic) | 37.02 | 148.08 | ||||||||
| * | | Equation Constant | | 122.50 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT | MELTING POINT in deg Kelvin | 354.37 | ||||||||
| | MELTING POINT in deg C | 81.21 | ||||||||
| ------------------------------------------------------- | ||||||||
Description of key information
The vapour pressure of the test substance was predicted using the mean of Antoine & Grain methods of MPBPWIN v1.44 program of EPI SuiteTM V.4.11 (US EPA, 2021).
Key value for chemical safety assessment
- Vapour pressure:
- 22 Pa
- at the temperature of:
- 25 °C
Additional information
Using the mean of Antoine and Grain methods, the VP values for the main constituent and the impurity were predicted to be 13.9 and 2.73 Pa at 25°C respectively. Further, the vapour pressure value of the test substance was also found to be reported in the handbook as 22 Pa at 25 °C (Haynes (CRC handbook), 2017), indicating low volatility potential of the test substance.
Overall, considering that the predictions for the main constituent and the impurity are in the same range, the higher VP value of the main constituent, which will maximises the inhalative exposure, has been considered further for hazard/risk assessment.
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