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EC number: 276-339-5 | CAS number: 72102-40-0
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- From August 25, 2017 to November 01, 2017
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- significant methodological deficiencies
- Remarks:
- Such high vapour pressure is not expected for the test substance given its composition, therefore it is suspected to be influenced by trapped gas/impurities.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- not specified
- GLP compliance:
- yes
- Type of method:
- static method
- Key result
- Test no.:
- #1
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 250 Pa
- Remarks on result:
- other: Mean of reading 1 and 2
- Conclusions:
- Under the study conditions, the vapour pressure of the test substance was determined to be 250 Pa at 20°C.
- Executive summary:
A study was conducted to determine the vapour pressure of the test substance, iso and anteiso C10-40 AAP EDM-ES, using the static method, according to EU Method A.4, in compliance with GLP. In the run 1 (degassed - 15 h, Initial pressure - 0.0055 mbar) and run 2 (degassed - 14 h, Initial pressure 0.0035 mbar), result values obtained were 250 and 250 Pa at 20°C respectively. Based on the study results, mean vapour pressure value was determined to be 250 Pa at 20°C. Under the study conditions, the vapour pressure of the test substance was determined to be 250 Pa at 20°C (Chilworth, 2017). Such high vapour pressure is not expected for the test substance given its composition, therefore it is suspected to be influenced by trapped gas/impurities.
- 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:
- Please use 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 UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components 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 1.79E-16 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance, 'iso and anteiso C10-40 AAP EDM-ES', were estimated using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components 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 weighted average vapour pressure value of the test substance was 1.79E-16 Pa (US EPA, 2018). Based on calculated value, the test substance is considered as having low volatility property (ECHA, 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.
Referenceopen allclose all
Test results
Temp / °C |
Temp / K |
P / mbar |
P / Pa |
|
Run 1 |
||||
20.0* |
293.15* |
2.73* |
273** |
|
20.0 |
293.15 |
2.5 |
250 |
|
30.0 |
303.15 |
5.7 |
570 |
|
40.1 |
313.25 |
14.8 |
1480 |
|
50.0 |
323.15 |
25.0 |
2500 |
|
60.0 |
333.15 |
37.8 |
3780 |
|
Run 2 |
||||
20.0 |
293.15 |
2.5 |
250 |
|
*Extrapolated value
** Calculated
Comment
Run 1
Test substance was degassed for 15 h. Initial pressure was 0.0055 mbar. The plot of Log P vs 1/T shows a curve starting at about 50°C. This could be due to a phase change i.e. the test substance changing from solid to liquid. Consequently it is recommended that the value taken as a direct reading at 20 °C is reported.
Run 2
Test substance was degassed for 14 h. Initial pressure was 0.0035 mbar.
QSAR Prediction results
Chemical names |
SMILES |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP (Pa) |
Vp*xi |
Domain evaluation |
anteiso methyl C13 |
CCC(C)CCCCCCCCCC(=O)NCCC[N+](C)(C)(CC).[O-]S(=O)(=O)OCC |
0.039521 |
2.51E-15 |
9.92E-17 |
ID (Molecular weight and melting point), OD (Boiling point, vapor pressure) |
anteiso methyl C15 |
CCC(C)CCCCCCCCCCCC(=O)NCCC[N+](C)(C)(CC).[O-]S(=O)(=O)OCC |
0.136696 |
4.30E-16 |
5.88E-17 |
ID (Molecular weight and melting point), OD (Boiling point, vapor pressure) |
anteiso methyl C17 |
CCC(C)CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)(CC).[O-]S(=O)(=O)OCC |
0.235203 |
7.30E-17 |
1.72E-17 |
ID (Molecular weight and melting point), OD (Boiling point, vapor pressure) |
anteiso methyl C19 |
CCC(C)CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)(CC).[O-]S(=O)(=O)OCC |
0.290190 |
1.23E-17 |
3.57E-18 |
ID (Molecular weight and melting point), OD (Boiling point, vapor pressure) |
anteiso methyl C21 |
CCC(C)CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)(CC).[O-]S(=O)(=O)OCC |
0.148685 |
2.85E-18 |
4.24E-19 |
ID (Molecular weight and melting point), OD (Boiling point, vapor pressure) |
anteiso methyl C23 |
CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)(CC).[O-]S(=O)(=O)OCC |
0.101294 |
6.56E-19 |
6.64E-20 |
ID (Molecular weight and melting point), OD (Boiling point, vapor pressure) |
anteiso methyl C25 |
CCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)(CC).[O-]S(=O)(=O)OCC |
0.048410 |
1.50E-19 |
7.26E-21 |
ID (Molecular weight and melting point), OD (Boiling point, vapor pressure) |
|
|
|
|
1.79E-16 |
|
ID - In Domain, OD - Out Domain
BP - Boiling Point, MP - Melting Point, VP - Vapour pressure
| VP | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC(C)CCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C23 H50 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 466.73 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 724.46 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 309.35 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 329.59 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 317.45 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 724.46 deg C (estimated)) | |||
| (Using MP: 317.45 deg C (estimated)) | |||
| VP: 1.09E-025 mm Hg (Antoine Method) | |||
| : 1.45E-023 Pa (Antoine Method) | |||
| VP: 1.88E-017 mm Hg (Modified Grain Method) | |||
| : 2.51E-015 Pa (Modified Grain Method) | |||
| VP: 9.52E-017 mm Hg (Mackay Method) | |||
| : 1.27E-014 Pa (Mackay Method) | |||
| Selected VP: 1.88E-017 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.51E-015 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 3.68E-014 mm Hg (25 deg C, Mod-Grain method) | |||
| : 4.9E-012 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | 21.98 | 131.88 | |||
| Group | 15 | -CH2- | 24.22 | 363.30 | |||
| Group | 1 | >CH- | 11.86 | 11.86 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1492.21 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 997.62 | |||
| | BOILING POINT in deg C | 724.46 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | -5.10 | -30.60 | |||
| Group | 15 | -CH2- | 11.27 | 169.05 | |||
| Group | 1 | >CH- | 12.64 | 12.64 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1033.05 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC(C)CCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C25 H54 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 494.78 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 747.67 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 322.90 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 336.37 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 328.29 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 747.67 deg C (estimated)) | |||
| (Using MP: 328.29 deg C (estimated)) | |||
| VP: 1.34E-027 mm Hg (Antoine Method) | |||
| : 1.79E-025 Pa (Antoine Method) | |||
| VP: 3.22E-018 mm Hg (Modified Grain Method) | |||
| : 4.3E-016 Pa (Modified Grain Method) | |||
| VP: 1.73E-017 mm Hg (Mackay Method) | |||
| : 2.31E-015 Pa (Mackay Method) | |||
| Selected VP: 3.22E-018 mm Hg (Modified Grain Method) | VP cut off | ||
| : 4.3E-016 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 8.69E-015 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.16E-012 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | 21.98 | 131.88 | |||
| Group | 17 | -CH2- | 24.22 | 411.74 | |||
| Group | 1 | >CH- | 11.86 | 11.86 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1540.65 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1020.83 | |||
| | BOILING POINT in deg C | 747.67 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | -5.10 | -30.60 | |||
| Group | 17 | -CH2- | 11.27 | 191.59 | |||
| Group | 1 | >CH- | 12.64 | 12.64 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1055.59 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC(C)CCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C27 H58 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 522.83 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 770.87 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 336.45 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 343.15 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 339.13 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 770.87 deg C (estimated)) | |||
| (Using MP: 339.13 deg C (estimated)) | |||
| VP: 1.21E-029 mm Hg (Antoine Method) | |||
| : 1.62E-027 Pa (Antoine Method) | |||
| VP: 5.48E-019 mm Hg (Modified Grain Method) | |||
| : 7.3E-017 Pa (Modified Grain Method) | |||
| VP: 3.13E-018 mm Hg (Mackay Method) | |||
| : 4.18E-016 Pa (Mackay Method) | |||
| Selected VP: 5.48E-019 mm Hg (Modified Grain Method) | VP cut off | ||
| : 7.3E-017 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 2.04E-015 mm Hg (25 deg C, Mod-Grain method) | |||
| : 2.72E-013 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | 21.98 | 131.88 | |||
| Group | 19 | -CH2- | 24.22 | 460.18 | |||
| Group | 1 | >CH- | 11.86 | 11.86 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1589.09 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1044.03 | |||
| | BOILING POINT in deg C | 770.87 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | -5.10 | -30.60 | |||
| Group | 19 | -CH2- | 11.27 | 214.13 | |||
| Group | 1 | >CH- | 12.64 | 12.64 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1078.13 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC(C)CCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C29 H62 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 550.89 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 794.08 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 794.08 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 7.75E-032 mm Hg (Antoine Method) | |||
| : 1.03E-029 Pa (Antoine Method) | |||
| VP: 9.26E-020 mm Hg (Modified Grain Method) | |||
| : 1.23E-017 Pa (Modified Grain Method) | |||
| VP: 5.63E-019 mm Hg (Mackay Method) | |||
| : 7.51E-017 Pa (Mackay Method) | |||
| Selected VP: 9.26E-020 mm Hg (Modified Grain Method) | VP cut off | ||
| : 1.23E-017 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 4.74E-016 mm Hg (25 deg C, Mod-Grain method) | |||
| : 6.32E-014 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | 21.98 | 131.88 | |||
| Group | 21 | -CH2- | 24.22 | 508.62 | |||
| Group | 1 | >CH- | 11.86 | 11.86 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1637.53 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1067.24 | |||
| | BOILING POINT in deg C | 794.08 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | -5.10 | -30.60 | |||
| Group | 21 | -CH2- | 11.27 | 236.67 | |||
| Group | 1 | >CH- | 12.64 | 12.64 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1100.67 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC(C)CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C31 H66 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 578.94 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 817.29 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 817.29 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 4.64E-034 mm Hg (Antoine Method) | |||
| : 6.18E-032 Pa (Antoine Method) | |||
| VP: 2.14E-020 mm Hg (Modified Grain Method) | |||
| : 2.85E-018 Pa (Modified Grain Method) | |||
| VP: 1.28E-019 mm Hg (Mackay Method) | |||
| : 1.71E-017 Pa (Mackay Method) | |||
| Selected VP: 2.14E-020 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.85E-018 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 1.1E-016 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.46E-014 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | 21.98 | 131.88 | |||
| Group | 23 | -CH2- | 24.22 | 557.06 | |||
| Group | 1 | >CH- | 11.86 | 11.86 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1685.97 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1090.45 | |||
| | BOILING POINT in deg C | 817.29 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | -5.10 | -30.60 | |||
| Group | 23 | -CH2- | 11.27 | 259.21 | |||
| Group | 1 | >CH- | 12.64 | 12.64 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1123.21 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C33 H70 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 607.00 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 840.50 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 840.50 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 1.79E-036 mm Hg (Antoine Method) | |||
| : 2.39E-034 Pa (Antoine Method) | |||
| VP: 4.92E-021 mm Hg (Modified Grain Method) | |||
| : 6.56E-019 Pa (Modified Grain Method) | |||
| VP: 2.89E-020 mm Hg (Mackay Method) | |||
| : 3.86E-018 Pa (Mackay Method) | |||
| Selected VP: 4.92E-021 mm Hg (Modified Grain Method) | VP cut off | ||
| : 6.56E-019 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 2.52E-017 mm Hg (25 deg C, Mod-Grain method) | |||
| : 3.36E-015 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | 21.98 | 131.88 | |||
| Group | 25 | -CH2- | 24.22 | 605.50 | |||
| Group | 1 | >CH- | 11.86 | 11.86 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1734.41 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1113.66 | |||
| | BOILING POINT in deg C | 840.50 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | -5.10 | -30.60 | |||
| Group | 25 | -CH2- | 11.27 | 281.75 | |||
| Group | 1 | >CH- | 12.64 | 12.64 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1145.75 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C35 H74 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 635.05 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 863.70 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 863.70 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 4.23E-039 mm Hg (Antoine Method) | |||
| : 5.63E-037 Pa (Antoine Method) | |||
| VP: 1.12E-021 mm Hg (Modified Grain Method) | |||
| : 1.5E-019 Pa (Modified Grain Method) | |||
| VP: 6.49E-021 mm Hg (Mackay Method) | |||
| : 8.65E-019 Pa (Mackay Method) | |||
| Selected VP: 1.12E-021 mm Hg (Modified Grain Method) | VP cut off | ||
| : 1.5E-019 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 5.75E-018 mm Hg (25 deg C, Mod-Grain method) | |||
| : 7.67E-016 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | 21.98 | 131.88 | |||
| Group | 27 | -CH2- | 24.22 | 653.94 | |||
| Group | 1 | >CH- | 11.86 | 11.86 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1782.85 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1136.86 | |||
| | BOILING POINT in deg C | 863.70 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 6 | -CH3 | -5.10 | -30.60 | |||
| Group | 27 | -CH2- | 11.27 | 304.29 | |||
| Group | 1 | >CH- | 12.64 | 12.64 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1168.29 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
Description of key information
Vapour pressure of the test substance was determined using the static method according to EU Method A.4 (Chilworth, 2017) as well as using MPBPWIN v.1.43 QSAR models of EPI Suite v.4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Vapour pressure:
- 250 Pa
- at the temperature of:
- 20 °C
Additional information
Experimental VP of the test substance: 250 Pa at 20°C (using static method). Such high vapour pressure is not expected for the test substance given its composition, therefore it is suspected to be influenced by trapped gas/impurities.
Weighted average estimate VP of the test substance: 1.79E-16 Pa (using MPBPWIN v1.43 program of EPI Suite v4.11). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
Experimental VP of structurally similar substance, C18-unsatd. and C22-unsatd. AAP EDM-ES: <100 Pa at 20°C (using isoteniscope method).
Overall, based on the above information, the test substance can be considered to have low volatility potential. However, the higher VP value of 250 Pa has been considered further for hazard/risk assessment.
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.
