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EC number: 947-798-5 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- 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:
- Since the test substance is a multi-constituent substance, the vapour pressure values were estimated for the individual components (including the relevant impurities). This was followed by the determination of an overall weighted-average value, using the mole fractions of all the individual components.
- Key result
- Test no.:
- #1
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using MPBPWIN v.1.43
- Conclusions:
- Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the test substance was calculated to be 1.60E-4 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance, mono- and di- C16 PSE, K+ and H3PO4, were estimated using the Modified Grain method of the MPBPWIN v1.43 program of EPI Suite v4.11. Since the test substance is a multi-constituent substance, the vapour pressure values were estimated for the individual components (including the relevant impurities). This was followed by the determination of an overall weighted-average value, using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The estimated vapour pressure of the constituents were found to range from 2.74E-6 to 1.19E-3 Pa leading to a weighted average value of 1.60E-4 (US EPA, 2018) indicating that the test substance has low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
Reference
QSAR Prediction results
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | VP (Pa) | VP *xi (Pa) | Domain evaluation |
| dipotassium hexadecyl phosphate | CCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[K+].[K+] | 0.769313501 | 2.74E-06 | 2.11E-06 | ID - Molecular weight and melting point, OD - Boiling point and vapour pressure |
| Potassium dihexadecyl phosphate | CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)[O-].[K+] | 0.09808421 | 2.74E-06 | 2.69E-07 | ID - Molecular weight and melting point, OD - Boiling point and vapour pressure |
| hexadecan-1-ol | CCCCCCCCCCCCCCCCO | 0.132602289 | 1.19E-03 | 1.58E-04 | ID - Molecular weight, melting point and vapour pressure, OD - Boiling point |
| 1.0000000 | 1.60E-04 |
ID - In Domain, OD - Out Domain
BP - Boiling Point, MP - Melting Point, VP - Vapour pressure
| VP | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCCOP(=O)(O(K))O(K) | |||
| CHEM : | |||
| MOL FOR: C16 H33 O4 P1 K2 | MW (Training set) | MW (Validation) | |
| MOL WT : 398.61 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 480.00 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 75.00 deg C (Adapted Joback Method) | |||
| Melting Point: 166.61 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 90.27 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 480.00 deg C (estimated)) | |||
| (Using MP: 90.27 deg C (estimated)) | |||
| VP: 5.99E-010 mm Hg (Antoine Method) | |||
| : 7.98E-008 Pa (Antoine Method) | |||
| VP: 2.06E-008 mm Hg (Modified Grain Method) | |||
| : 2.74E-006 Pa (Modified Grain Method) | |||
| VP: 4.2E-008 mm Hg (Mackay Method) | |||
| : 5.61E-006 Pa (Mackay Method) | |||
| Selected VP: 2.06E-008 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.74E-006 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.17E-005 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 1 | -CH3 | 21.98 | 21.98 | |||
| Group | 15 | -CH2- | 24.22 | 363.30 | |||
| Group | 3 | -O- (nonring) | 25.16 | 75.48 | |||
| Group | 1 | O=P< | 107.23 | 107.23 | |||
| Group | 1 | Metal (Na,K,Li) | 500.00 | 500.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1266.17 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 889.32 | |||
| Special-Limit| BOILING POINT in deg Kelvin | 753.16 | |||
| | BOILING POINT in deg C | 480.00 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 1 | -CH3 | -5.10 | -5.10 | |||
| Group | 15 | -CH2- | 11.27 | 169.05 | |||
| Group | 3 | -O- (nonring) | 22.23 | 66.69 | |||
| Group | 1 | O=P< | 50.00 | 50.00 | |||
| Group | 1 | Metal (Na,K,Li) | 350.00 | 350.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 753.14 | |||
| Special-limit| MELTING POINT in deg Kelvin | 348.16 | |||
| | MELTING POINT in deg C | 75.00 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O(K) | |||
| CHEM : | |||
| MOL FOR: C32 H66 O4 P1 K1 | MW (Training set) | MW (Validation) | |
| MOL WT : 584.95 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 480.00 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 75.00 deg C (Adapted Joback Method) | |||
| Melting Point: 166.61 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 120.81 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 90.27 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 480.00 deg C (estimated)) | |||
| (Using MP: 90.27 deg C (estimated)) | |||
| VP: 5.99E-010 mm Hg (Antoine Method) | |||
| : 7.98E-008 Pa (Antoine Method) | |||
| VP: 2.06E-008 mm Hg (Modified Grain Method) | |||
| : 2.74E-006 Pa (Modified Grain Method) | |||
| VP: 4.2E-008 mm Hg (Mackay Method) | |||
| : 5.61E-006 Pa (Mackay Method) | |||
| Selected VP: 2.06E-008 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.74E-006 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.17E-005 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 2 | -CH3 | 21.98 | 43.96 | |||
| Group | 30 | -CH2- | 24.22 | 726.60 | |||
| Group | 3 | -O- (nonring) | 25.16 | 75.48 | |||
| Group | 1 | O=P< | 107.23 | 107.23 | |||
| Group | 1 | Metal (Na,K,Li) | 500.00 | 500.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1651.45 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1073.91 | |||
| Special-Limit| BOILING POINT in deg Kelvin | 753.16 | |||
| | BOILING POINT in deg C | 480.00 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 2 | -CH3 | -5.10 | -10.20 | |||
| Group | 30 | -CH2- | 11.27 | 338.10 | |||
| Group | 3 | -O- (nonring) | 22.23 | 66.69 | |||
| Group | 1 | O=P< | 50.00 | 50.00 | |||
| Group | 1 | Metal (Na,K,Li) | 350.00 | 350.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 917.09 | |||
| Special-limit| MELTING POINT in deg Kelvin | 348.16 | |||
| | MELTING POINT in deg C | 75.00 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: | |||
| Name : HEXADECANOL | |||
| CAS Num : 029354-98-1 | |||
| Exp MP (deg C): 49-50 | |||
| Exp BP (deg C): --- | |||
| Exp VP (mm Hg): --- | |||
| Experimental Database Structure Match: | |||
| Name : 1-HEXADECANOL | |||
| CAS Num : 036653-82-4 | |||
| Exp MP (deg C): 49.3 | |||
| Exp BP (deg C): 334 | |||
| Exp VP (mm Hg): 6.00E-06 (extrapolated) | |||
| (Pa ): 8.00E-004 | |||
| Exp VP (deg C): 25 | |||
| Exp VP ref : DAUBERT,TE & DANNER,RP (1995) | |||
| SMILES : CCCCCCCCCCCCCCCCO | |||
| CHEM : | |||
| MOL FOR: C16 H34 O1 | MW (Training set) | MW (Validation) | |
| MOL WT : 242.45 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 330.79 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 57.74 deg C (Adapted Joback Method) | |||
| Melting Point: 79.48 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 68.61 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 68.61 deg C (Mean Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 334.00 deg C (exp database)) | |||
| (Using MP: 49.30 deg C (exp database)) | |||
| VP: 4.48E-006 mm Hg (Antoine Method) | |||
| : 0.000598 Pa (Antoine Method) | |||
| VP: 8.93E-006 mm Hg (Modified Grain Method) | |||
| : 0.00119 Pa (Modified Grain Method) | |||
| VP: 0.000354 mm Hg (Mackay Method) | |||
| : 0.0472 Pa (Mackay Method) | |||
| Selected VP: 8.93E-006 mm Hg (Modified Grain Method) | VP cut off | ||
| : 0.00119 Pa (Modified Grain Method) | ID | 0.0001333 Pa | |
| Subcooled liquid VP: 1.04E-005 mm Hg (25 deg C, exp database VP ) | |||
| : 0.00139 Pa (25 deg C, exp database VP ) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 1 | -CH3 | 21.98 | 21.98 | |||
| Group | 15 | -CH2- | 24.22 | 363.30 | |||
| Group | 1 | -OH (primary) | 88.46 | 88.46 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 671.92 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 603.95 | |||
| | BOILING POINT in deg C | 330.79 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 1 | -CH3 | -5.10 | -5.10 | |||
| Group | 15 | -CH2- | 11.27 | 169.05 | |||
| Group | 1 | -OH (primary) | 44.45 | 44.45 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 330.90 | |||
| | MELTING POINT in deg C | 57.74 | |||
Description of key information
The vapour pressure of the test substance was determined experimentally using the static method, according to EU A.4 Method (Chilworth, 2017) as well using QSAR model of EPI Suite (US EPA, 2018).
Key value for chemical safety assessment
- Vapour pressure:
- 8 Pa
- at the temperature of:
- 20 °C
Additional information
- Experimental VP: 8 Pa at 20°C (using static method); study result suspected to be influenced by trapped impurities/gases.
- Weighted average QSAR based VP = 1.60E-4 Pa at 25°C (using EPI Suite v.4.11). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
Overall, based on the above information, the test substance can be considered to have low volatility. As a conservative approach the higher vapour pressure value of 8 Pa has been considered further for hazard/risk assessment as a conservative approach.
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.
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