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EC number: 931-335-9 | CAS number: 90622-74-5
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
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:
- From September, 2010 to September, 2010
- 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:
- other: Grain-Watson estimation
- Key result
- Temp.:
- ca. 20 °C
- Vapour pressure:
- <= 0.001 Pa
- Remarks on result:
- other: Grain-Watson estimation
- Conclusions:
- Under the study conditions, the vapour pressure was ≤9.3E-4 Pa (i.e. 9.3E-6 mbar) at 20°C.
- Executive summary:
A study was conducted to determine the vapour pressure of the test substance, C12 -18 and C18 -unsatd. DEA, using the Grain-Watson estimation method, according to OECD Guideline 104 and EU Method A.4. Under the study conditions, the vapour pressure was ≤9.3E-4 Pa (i.e. 9.3E-6 mbar) at 20°C (Eschen, 2010).
- 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 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:
- The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.44 program in EPI SuiteTM v4.11. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter.
- Type of method:
- other: Modified Grain Method (using the MPBPWIN v1.44 program in EPI SuiteTM v4.11)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 - 0 Pa
- Remarks on result:
- other: predicted for the main constituents (indicating low vapour pressure or volatility)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: weighted average vapour pressure (indicating low vapour pressure or volatility)
- Conclusions:
- Using the Modified Grain method, of MPBPWIN v1.44 program of EPI SuiteTM, the weighted average VP value for test substance was predicted to be <1.34E-4 Pa at 25°C.
- Executive summary:
The vapour pressure (VP) for the test substance, C12-18 and C18-unsatd. DEA, was predicted using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter. Using the Modified Grain method, the VP values for the individual constituents of the test substance ranged from 5.93E-11 to 2.37E-06 Pa at 25°C (original estimates) (US EPA, 2019). Since not all constituents meet the boiling point (BP) and VP molecular descriptor domain criteria as defined in the MPBPVP user guide of EPI Suite TM, the VP predictions were considered to be less accurate. As the test substance is a UVCB, individual experimental BP values are not available to be used in order to reduce the uncertainty. However, for the VP parameter the chances of introducing errors when the predicted VP values were below the cut-off set by the tool, was reduced by substituting the individual VP values as less than the cut-off value (i.e., <1.34E-4 Pa). Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average VP value was calculated as <1.34E-4 Pa, indicating the test substance to have a 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. Overall, the VP predictions for the test substance using MPBPVP model of EPI Suite TM can be considered to be reliable with low to moderate confidence.
- 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 background material 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 Consensus method of the US EPA T.E.S.T v.4.2.1. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: weighted average vapour pressure (indicating low vapour pressure or volatility)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 - 0.002 Pa
- Remarks on result:
- other: predicted for the main constituents (indicating low vapour pressure or volatility)
- Conclusions:
- Using the Consensus method, of T.E.S.T. v4.2.1 program, the weighted average VP value for test substance was predicted to be 4.99E-05 Pa at 25°C.
- Executive summary:
The vapour pressure of the test substance was calculated using the Consensus method of T.E.S.T. v4.2.1 program. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter. Using the Consensus method, the predicted VP values of the constituents ranged from 1.67E-7 to 1.76E-3 Pa at 25 °C, indicating a low vapour pressure (US EPA, 2019). As not all constituents were within the MW or the structural fragment domain criteria as defined in the T.E.S.T. user guide of EPA, the VP predictions were considered to be less accurate. Given that the constituents are structurally very similar and vary only in the carbon chain number, a weighted average value, which takes into account the percentage of the constituent in the substance, was calculated to dampen the errors in predictions. The weighted average VP value was calculated as 4.99E-05 Pa at 25°C. Therefore, considering either the individual VP predictions for the constituents or the weighted average values, the overall test substance is expected to have a 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. Further, based on the mean absolute error (MAE) criteria, the prediction accuracy was considered to be moderate. Therefore, the VP predictions for the test substance using T.E.S.T. model overall can be considered to be of reliable with low to moderate confidence.
Referenceopen allclose all
An estimation procedure in accordance with the test method OECD Guideline 104 , Vapour Pressure" ANNEX Estimation Method newest version (Robert S. Boethling, Donald Mackay, Handbook of Property Estimation Methods for Chemicals, Lewis Publishers, 2000, Chap. 3 Vapour Pressure, Grain-Watson Method, p. 53 - 65) was used. This method is applied for vapour pressures between 10+3 to 10 -7 mbar.
Modified vapour pressure predictions: Modified Grain Method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP |
VP * xi |
Domain evaluation |
C8 |
1.5 |
1.99E-02 |
2.37E-06 |
4.70E-08 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C10 |
1.5 |
0.017703525 |
3.68E-07 |
6.51E-09 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C12 |
52.5 |
0.559137624 |
8.97E-07 |
5.02E-07 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C14 |
20 |
0.194067297 |
6.81E-09 |
1.32E-09 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C16 |
10 |
0.089111093 |
8.49E-10 |
7.57E-11 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18 |
1.5 |
0.012357357 |
1.04E-10 |
1.29E-12 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18' |
11 |
0.091115906 |
7.84E-11 |
7.14E-12 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18'' |
2 |
0.016657117 |
5.93E-11 |
9.88E-13 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
|
|
|
VP= |
5.57E-07 |
|
*Glycerol or DEA residues have not been considered for QSAR predictions
Modified vapour pressure predictions: Modified Grain Method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP |
VP * xi |
Domain evaluation |
C8 |
1.5 |
1.99E-02 |
<1.34E-4** |
2.6666E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C10 |
1.5 |
0.017703525 |
<1.34E-4** |
2.3723E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C12 |
52.5 |
0.559137624 |
<1.34E-4** |
7.4924E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C14 |
20 |
0.194067297 |
<1.34E-4** |
2.6005E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C16 |
10 |
0.089111093 |
<1.34E-4** |
1.1941E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18 |
1.5 |
0.012357357 |
<1.34E-4** |
1.6559E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18' |
11 |
0.091115906 |
<1.34E-4** |
1.221E-05 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
C18'' |
2 |
0.016657117 |
<1.34E-4** |
2.2321E-06 |
MW, MP (ID), BP, VP (OD), structural fragment (ID) |
|
|
|
VP= |
1.34E-4 Pa
|
|
*Glycerol or DEA residues have not been considered for QSAR predictions
** Since the predicted VP values are lower than the cut-off VP value, below which the chances of introduction of error increases, the VP values are simpilfied and presented as less than the cut-off, instead of the individual predictions.
Vapour pressure prediction results:
Experimental Database Structure Match: no data
SMILES : CCCCCCCC(=O)N(CCO)CCO
CHEM : C8
MOL FOR: C12 H25 N1 O3
MOL WT : 231.34
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 384.22 deg C (Adapted Stein and Brown Method)
Melting Point: 187.84 deg C (Adapted Joback Method)
Melting Point: 110.68 deg C (Gold and Ogle Method)
Mean Melt Pt : 149.26 deg C (Joback; Gold,Ogle Methods)
Selected MP: 136.40 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 384.22 deg C (estimated))
(Using MP: 136.40 deg C (estimated))
VP: 3.62E-009 mm Hg (Antoine Method)
: 4.83E-007 Pa (Antoine Method)
VP: 1.78E-008 mm Hg (Modified Grain Method)
: 2.37E-006 Pa (Modified Grain Method)
VP: 3.22E-006 mm Hg (Mackay Method)
: 0.000429 Pa (Mackay Method)
Selected VP: 1.78E-008 mm Hg (Modified Grain Method)
: 2.37E-006 Pa (Modified Grain Method)
Subcooled liquid VP: 2.35E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.14E-005 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 10 | -CH2- | 24.22 | 242.20
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 782.05
RESULT- corr | BOILING POINT in deg Kelvin | 657.38
| BOILING POINT in deg C | 384.22
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 10 | -CH2- | 11.27 | 112.70
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 461.00
| MELTING POINT in deg C | 187.84
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCC(=O)N(CCO)CCO
CHEM : C10
MOL FOR: C14 H29 N1 O3
MOL WT : 259.39
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 407.43 deg C (Adapted Stein and Brown Method)
Melting Point: 210.38 deg C (Adapted Joback Method)
Melting Point: 124.24 deg C (Gold and Ogle Method)
Mean Melt Pt : 167.31 deg C (Joback; Gold,Ogle Methods)
Selected MP: 145.77 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 407.43 deg C (estimated))
(Using MP: 145.77 deg C (estimated))
VP: 3.29E-010 mm Hg (Antoine Method)
: 4.38E-008 Pa (Antoine Method)
VP: 2.76E-009 mm Hg (Modified Grain Method)
: 3.68E-007 Pa (Modified Grain Method)
VP: 7.21E-007 mm Hg (Mackay Method)
: 9.62E-005 Pa (Mackay Method)
Selected VP: 2.76E-009 mm Hg (Modified Grain Method)
: 3.68E-007 Pa (Modified Grain Method)
Subcooled liquid VP: 4.63E-008 mm Hg (25 deg C, Mod-Grain method)
: 6.17E-006 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 12 | -CH2- | 24.22 | 290.64
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 830.49
RESULT- corr | BOILING POINT in deg Kelvin | 680.59
| BOILING POINT in deg C | 407.43
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 12 | -CH2- | 11.27 | 135.24
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 483.54
| MELTING POINT in deg C | 210.38
-------------------------------------------------------
Experimental Database Structure Match:
Name : N,N-DI(2-HYDROXYETHYL)LAURAMIDE
CAS Num : 000120-40-1
Exp MP (deg C): 38.7
Exp BP (deg C): ---
Exp VP (mm Hg): ---
SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : C12
MOL FOR: C16 H33 N1 O3
MOL WT : 287.45
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 430.64 deg C (Adapted Stein and Brown Method)
Melting Point: 232.92 deg C (Adapted Joback Method)
Melting Point: 137.79 deg C (Gold and Ogle Method)
Mean Melt Pt : 185.35 deg C (Joback; Gold,Ogle Methods)
Selected MP: 161.57 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 430.64 deg C (estimated))
(Using MP: 38.70 deg C (exp database))
VP: 4.29E-010 mm Hg (Antoine Method)
: 5.71E-008 Pa (Antoine Method)
VP: 6.73E-009 mm Hg (Modified Grain Method)
: 8.97E-007 Pa (Modified Grain Method)
VP: 2.26E-006 mm Hg (Mackay Method)
: 0.000302 Pa (Mackay Method)
Selected VP: 6.73E-009 mm Hg (Modified Grain Method)
: 8.97E-007 Pa (Modified Grain Method)
Subcooled liquid VP: 8.94E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.19E-006 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 14 | -CH2- | 24.22 | 339.08
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 878.93
RESULT- corr | BOILING POINT in deg Kelvin | 703.80
| BOILING POINT in deg C | 430.64
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 14 | -CH2- | 11.27 | 157.78
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 506.08
| MELTING POINT in deg C | 232.92
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : C14
MOL FOR: C18 H37 N1 O3
MOL WT : 315.50
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 453.84 deg C (Adapted Stein and Brown Method)
Melting Point: 255.46 deg C (Adapted Joback Method)
Melting Point: 151.34 deg C (Gold and Ogle Method)
Mean Melt Pt : 203.40 deg C (Joback; Gold,Ogle Methods)
Selected MP: 172.16 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 453.84 deg C (estimated))
(Using MP: 172.16 deg C (estimated))
VP: 1.57E-012 mm Hg (Antoine Method)
: 2.09E-010 Pa (Antoine Method)
VP: 5.11E-011 mm Hg (Modified Grain Method)
: 6.81E-009 Pa (Modified Grain Method)
VP: 2.9E-008 mm Hg (Mackay Method)
: 3.87E-006 Pa (Mackay Method)
Selected VP: 5.11E-011 mm Hg (Modified Grain Method)
: 6.81E-009 Pa (Modified Grain Method)
Subcooled liquid VP: 1.7E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.27E-007 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 16 | -CH2- | 24.22 | 387.52
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 927.37
RESULT- corr | BOILING POINT in deg Kelvin | 727.00
| BOILING POINT in deg C | 453.84
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 16 | -CH2- | 11.27 | 180.32
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 528.62
| MELTING POINT in deg C | 255.46
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : C16
MOL FOR: C20 H41 N1 O3
MOL WT : 343.55
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 477.05 deg C (Adapted Stein and Brown Method)
Melting Point: 278.00 deg C (Adapted Joback Method)
Melting Point: 164.89 deg C (Gold and Ogle Method)
Mean Melt Pt : 221.44 deg C (Joback; Gold,Ogle Methods)
Selected MP: 187.51 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 477.05 deg C (estimated))
(Using MP: 187.51 deg C (estimated))
VP: 8.44E-014 mm Hg (Antoine Method)
: 1.13E-011 Pa (Antoine Method)
VP: 6.37E-012 mm Hg (Modified Grain Method)
: 8.49E-010 Pa (Modified Grain Method)
VP: 5.42E-009 mm Hg (Mackay Method)
: 7.23E-007 Pa (Mackay Method)
Selected VP: 6.37E-012 mm Hg (Modified Grain Method)
: 8.49E-010 Pa (Modified Grain Method)
Subcooled liquid VP: 3.19E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.25E-008 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 18 | -CH2- | 24.22 | 435.96
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 975.81
RESULT- corr | BOILING POINT in deg Kelvin | 750.21
| BOILING POINT in deg C | 477.05
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 18 | -CH2- | 11.27 | 202.86
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 551.16
| MELTING POINT in deg C | 278.00
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : C18
MOL FOR: C22 H45 N1 O3
MOL WT : 371.61
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 500.26 deg C (Adapted Stein and Brown Method)
Melting Point: 300.54 deg C (Adapted Joback Method)
Melting Point: 178.44 deg C (Gold and Ogle Method)
Mean Melt Pt : 239.49 deg C (Joback; Gold,Ogle Methods)
Selected MP: 202.86 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 500.26 deg C (estimated))
(Using MP: 202.86 deg C (estimated))
VP: 3.94E-015 mm Hg (Antoine Method)
: 5.25E-013 Pa (Antoine Method)
VP: 7.78E-013 mm Hg (Modified Grain Method)
: 1.04E-010 Pa (Modified Grain Method)
VP: 9.99E-010 mm Hg (Mackay Method)
: 1.33E-007 Pa (Mackay Method)
Selected VP: 7.78E-013 mm Hg (Modified Grain Method)
: 1.04E-010 Pa (Modified Grain Method)
Subcooled liquid VP: 5.9E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.86E-009 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 20 | -CH2- | 24.22 | 484.40
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1024.25
RESULT- corr | BOILING POINT in deg Kelvin | 773.42
| BOILING POINT in deg C | 500.26
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 20 | -CH2- | 11.27 | 225.40
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 573.70
| MELTING POINT in deg C | 300.54
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM : C18'
MOL FOR: C22 H43 N1 O3
MOL WT : 369.59
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 503.83 deg C (Adapted Stein and Brown Method)
Melting Point: 295.46 deg C (Adapted Joback Method)
Melting Point: 180.53 deg C (Gold and Ogle Method)
Mean Melt Pt : 237.99 deg C (Joback; Gold,Ogle Methods)
Selected MP: 203.51 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 503.83 deg C (estimated))
(Using MP: 203.51 deg C (estimated))
VP: 2.54E-015 mm Hg (Antoine Method)
: 3.38E-013 Pa (Antoine Method)
VP: 5.88E-013 mm Hg (Modified Grain Method)
: 7.84E-011 Pa (Modified Grain Method)
VP: 8E-010 mm Hg (Mackay Method)
: 1.07E-007 Pa (Mackay Method)
Selected VP: 5.88E-013 mm Hg (Modified Grain Method)
: 7.84E-011 Pa (Modified Grain Method)
Subcooled liquid VP: 4.54E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.05E-009 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 18 | -CH2- | 24.22 | 435.96
Group | 2 | =CH- | 27.95 | 55.90
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1031.71
RESULT- corr | BOILING POINT in deg Kelvin | 776.99
| BOILING POINT in deg C | 503.83
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 18 | -CH2- | 11.27 | 202.86
Group | 2 | =CH- | 8.73 | 17.46
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 568.62
| MELTING POINT in deg C | 295.46
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM : C18''
MOL FOR: C22 H41 N1 O3
MOL WT : 367.58
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 507.41 deg C (Adapted Stein and Brown Method)
Melting Point: 290.38 deg C (Adapted Joback Method)
Melting Point: 182.61 deg C (Gold and Ogle Method)
Mean Melt Pt : 236.50 deg C (Joback; Gold,Ogle Methods)
Selected MP: 204.17 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 507.41 deg C (estimated))
(Using MP: 204.17 deg C (estimated))
VP: 1.63E-015 mm Hg (Antoine Method)
: 2.17E-013 Pa (Antoine Method)
VP: 4.45E-013 mm Hg (Modified Grain Method)
: 5.93E-011 Pa (Modified Grain Method)
VP: 6.4E-010 mm Hg (Mackay Method)
: 8.53E-008 Pa (Mackay Method)
Selected VP: 4.45E-013 mm Hg (Modified Grain Method)
: 5.93E-011 Pa (Modified Grain Method)
Subcooled liquid VP: 3.49E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.66E-009 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 16 | -CH2- | 24.22 | 387.52
Group | 4 | =CH- | 27.95 | 111.80
Group | 2 | -OH (primary) | 88.46 | 176.92
Group | 1 | -C(=O)N< | 142.77 | 142.77
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1039.17
RESULT- corr | BOILING POINT in deg Kelvin | 780.57
| BOILING POINT in deg C | 507.41
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 16 | -CH2- | 11.27 | 180.32
Group | 4 | =CH- | 8.73 | 34.92
Group | 2 | -OH (primary) | 44.45 | 88.90
Group | 1 | -C(=O)N< | 142.00 | 142.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 563.54
| MELTING POINT in deg C | 290.38
-------------------------------------------------------
Predicted value (model result):
The estimated VP values for the remaining constituents using the Consensus method were as follows:
Table 1: Vapour pressure predictions: Consensus
Constituents/Carbon chain length* |
Mean/adjusted conc. |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Vapour pressure (Pa) TEST |
VP x Xi |
C8 |
1.5 |
0.01985008 |
1.76E-03 |
3.49E-05 |
C10 |
1.5 |
0.017703525 |
2.49E-04 |
4.41E-06 |
C12 |
52.5 |
0.559137624 |
1.80E-05 |
1.01E-05 |
C14 |
20 |
0.194067297 |
2.11E-06 |
4.09E-07 |
C16 |
10 |
0.089111093 |
5.81E-07 |
5.18E-08 |
C18 |
1.5 |
0.012357357 |
1.67E-07 |
2.06E-09 |
C18' |
11 |
0.091115906 |
2.31E-07 |
2.10E-08 |
C18'' |
2 |
0.016657117 |
1.10E-06 |
1.83E-08 |
VP= |
4.99E-05 |
Domain evaluation:
Substance |
Model |
Applicability Domain |
Prediction accuracy |
||||
Carbon chain length |
Concentration range |
TEST Consensus |
General |
Descriptor |
Structural |
MAE for chemicals with similarity coefficient ≥ 0.5; Dataset MAE is 0.47 |
Accuracy |
C8 |
<3% |
Hierarchical clustering |
ID |
ID |
ID |
0.37 |
High |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
ID |
ID |
||||
Nearest neighbour |
ID |
MW-OD |
OD |
||||
C10 |
<3% |
Hierarchical clustering |
ID |
ID |
ID |
0.40 |
High |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The predicted value is not inside the model ellipse for the largest cluster built (75 chemicals) |
|||||
Nearest neighbour |
ID |
MW-OD |
OD |
||||
C12 |
45-60% |
Hierarchical clustering |
ID |
ID |
ID |
0.42 |
High |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
ID |
ID |
||||
Nearest neighbour |
ID |
MW-OD |
OD |
||||
C14 |
15-25% |
Hierarchical clustering |
ID |
ID |
ID |
0.51 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest neighbour |
ID |
MW-OD |
OD |
||||
C16 |
5-15% |
Hierarchical clustering |
ID |
ID |
ID |
0.52 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest neighbour |
ID |
MW-OD |
OD |
||||
C18 |
<3% |
Hierarchical clustering |
ID |
ID |
ID |
0.52 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest neighbour |
ID |
MW-OD |
OD |
||||
C18' |
2-20% |
Hierarchical clustering |
ID |
ID |
ID |
0.54 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest neighbour |
ID |
MW-OD |
OD |
||||
C18'' |
≤4% |
Hierarchical clustering |
ID |
ID |
ID |
0.54 |
Low |
Group contribution |
ID |
ID |
ID |
||||
FDA |
ID |
OD: The largest cluster built (75 chemicals) does not have one of each fragment present in the test chemical |
|||||
Nearest neighbour |
ID |
MW-OD |
OD |
MW: molecular weight, log Kow: partition coefficient; VP: Vapour pressure; ID: in domain, OD: out domain
Description of key information
The vapour pressure was determined according to OECD Guideline 104 and EU Method A.4 (Eschen, 2010).
Weighted average vapour pressure values for the test substance were also modelled using the Modified Grain method of the MPBPWIN v1.44 program of EPI Suite and the Consensus method of the T.E.S.T. v4.2.1 program.
Key value for chemical safety assessment
- Vapour pressure:
- 0.001 Pa
- at the temperature of:
- 20 °C
Additional information
The measured vapour pressure was ≤9.3x10-4 Pa at 20°C.
Using the Modified Grain method of the MPBPWIN v1.44 program of EPI Suite, the weighted average vapour pressure for the test substance was predicted to be <1.34E-4 Pa at 25°C. According to the Consensus method of the T.E.S.T. v4.2.1 program, the weighted average vapour pressure was 4.99E-5 Pa at 25°C.
The measured vapour pressure was retained as a key value for risk assessment purposes.
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