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EC number: 204-527-9 | CAS number: 122-19-0
- 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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance.
- Version / remarks:
- Version 3.0 August 2014
- Qualifier:
- according to guideline
- Guideline:
- other: Comission Regulation (EC) No 440/2008 of 30 May 2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the european parliament and of the counsil on the REACH,last amended by comission Regulation (EC) No 2017/735 of A.4 vapour pressure.
- Version / remarks:
- 14 February 2017
- Principles of method if other than guideline:
- The vapour pressure value of the test substance was determined using CAS number or SMILES as input parameter in the MPBPWIN v1.43 program of EPI Suite v4.11
- Type of method:
- other: QSAR estimation using modified grain method
- Specific details on test material used for the study:
- Input parameter:
CAS: 122-19-0
SMILES: [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 - Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Conclusions:
- The estimated vapour pressure of the test substance C18 ADBAC using MPBPWIN v1.43 program of EPI Suite v4.11 was 1.59E-11 Pa at 25˚C.
- Executive summary:
The vapour pressure (VP) value for the test substance, C18 ADBAC, was estimated using the Modified Grain method of the MPBPWIN v1.43 program of EPI Suite v4.11. CAS number was used as the input parameter. The estimated VP value of the test substance was determined to 1.59E-11 Pa at 25˚C (US EPA, 2018), indicating low volatility (ECHA R.7c, 2017). The vapour pressure estimate was not completely within the applicability domain of the model, hence is considered to be reliable with restriction(Trapp, 2017).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 19, 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The vapour pressure (VP) value for the test substance was estimated using the Grain-Watson and Grain-Antoine based methods of the ChemProp. v6 program. SMILES code was used as the input parameter for the vapour pressure estimation for the test substance.
- Key result
- Test no.:
- #1
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Log Plv at 298.15 K by Grain - mod. ANTOINE was -4.24
- Key result
- Test no.:
- #2
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Log Plv at 298.15 K by Grain - mod. WATSON was -6.95
- Conclusions:
- Using the Grain-Watson and Grain-Antoine based methods of the ChemProp. v6 program, the vapour pressure of the test substance was calculated to be 5.75E-5 to 1.12E-7 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance was estimated using the Grain-Watson and Grain-Antoine based methods of the ChemProp. v6 program. SMILES code was used as the input parameter for the vapour pressure estimation for the test substance. The vapour pressure value of the test substance was calculated to be 5.75E-5 to 1.12E-7 Pa (UFZ, 2018), indicating low volatility (ECHA R.7c, 2017). The estimate for the test substance is considered to be reliable with restrictions, as no details about domain evaluations are available.
- 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
- Deviations:
- not applicable
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Conclusions:
- Using the Nearest neighbor method of the T.E.S.T. v4.2.1 program, the vapour pressure of the test substance was calculated to be 7.38E-7 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance was estimated using the Nearest neighbor method method of the T.E.S.T. v4.2.1 program. SMILES code was used as the input parameter in the QSAR model. The estimated VP value of the test substance was 7.38E-7 Pa (US EPA, 2018), indicating low volatility (ECHA R.7c, 2017). However, the confidence in the predicion is considered to be low, as the mean absolute error (MAE) value for similar chemicals (≥0.5) were determined to be higher (i.e., 0.98 and 0.74) in comparison to the MAE values for external and training data set (i.e. 0.82 and 0.72). The estimate for the test substance considered to be reliable with restrictions, as it does not completely fall within of the applicability domain.
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- From September 06, 2017 to November 23, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- 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. 6.6 Pa
- Conclusions:
- Under study conditions, the vapour pressure of the test substance was determined to be 6.6 Pa at 20°C.
- Executive summary:
A study was conducted to determine the vapour pressure of the test substance, C18 ADBAC (active: 89.5%), using static method, according to EU Method A4, in compliance with GLP. In the run 1 (12.1 g test substance, degassed - 35 h, Starting vacuum - 0.0014 mbar) and run 2 (10.61 g test substance, degassed - 21 h, Starting pressure - 0.0020 mbar), result values obtained were 45 and 250 Pa respectively. Due to the higher value obtained at 20°C for run 2, the study author concluded that it was possible that the sample had not fully degassed over the 21 h period. Therefore, a third analysis was performed with an extended degassing period (11.11 g test substance, degassed - 86 h. Starting pressure - 0.0012 mbar) resulting in VP value of 6.6 Pa at 20°C. Due to curvature in the trend the direct measurement taken at 20°C was reported as the vapour pressure of the test substance. Under study conditions, the vapour pressure of the test substance was determined to be 6.6 Pa at 20°C (Chilworth, 2017).
Referenceopen allclose all
SMILES : CCCCCCCCCCCCCCCCCCN(CL)(C)(C)Cc1ccccc1
CHEM : C18 ADBAC
MOL FOR: C27 H50 CL1 N1
MOL WT : 424.16
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 607.25 deg C (Adapted Stein and Brown Method)
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 240.91 deg C (Gold and Ogle Method)
Mean Melt Pt : 295.38 deg C (Joback; Gold,Ogle Methods)
Selected MP: 262.70 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 607.25 deg C (estimated))
(Using MP: 262.70 deg C (estimated))
VP: 1.1E-017 mm Hg (Antoine Method)
: 1.46E-015 Pa (Antoine Method)
VP: 1.19E-013 mm Hg (Modified Grain Method)
: 1.59E-011 Pa (Modified Grain Method)
VP: 4.49E-013 mm Hg (Mackay Method)
: 5.98E-011 Pa (Mackay Method)
Selected VP: 1.19E-013 mm Hg (Modified Grain Method)
: 1.59E-011 Pa (Modified Grain Method)
Subcooled liquid VP: 4.77E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.36E-009 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 3 | -CH3 | 21.98 | 65.94
Group | 18 | -CH2- | 24.22 | 435.96
Group | 1 | -Cl | 34.08 | 34.08
Group | 5 | CH (aromatic) | 28.53 | 142.65
Group | 1 | -C (aromatic) | 30.76 | 30.76
Group | 1 | >N< (+5) | 340.00 | 340.00
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1247.57
RESULT- corr | BOILING POINT in deg Kelvin | 880.41
| BOILING POINT in deg C | 607.25
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 3 | -CH3 | -5.10 | -15.30
Group | 18 | -CH2- | 11.27 | 202.86
Group | 1 | -Cl | 13.55 | 13.55
Group | 5 | CH (aromatic) | 8.13 | 40.65
Group | 1 | -C (aromatic) | 37.02 | 37.02
Group | 1 | >N< (+5) | 340.00 | 340.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 741.28
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C | 349.84
-------------------------------------------------------
Results
Model | log Plv (Pa) | Plv (Pa) |
log Plv at 298.15 K by Grain - mod. ANTOINE - | -4.24 | 5.75E-05 |
log Plv at 298.15 K by Grain - mod. WATSON - | -6.95 | 1.12E-07 |
QSAR TEST results
SMILES | Flash point - TEST (Nearest neighbour)*xi deg C | MAE for chemicals with similarity coefficient ≥ 0.5; External and training dataset MAE are 0.82 and 0.72, respectively | Domain evaluation for MAE |
CCCCCCCCCCCCCCCCCCN(CL)(C)(C)Cc1ccccc1 | 7.38E-07 | 0.98 and 0.74 | OD - Training dataset, External dataset |
MAE (mean absolute error)
For detailed results, kindly refer the attached background material section.
Full test results
Temp / °C |
Temp / K |
P / mbar |
**P / Pa |
|
Run 1 |
||||
*20 |
293.15 |
0.45 |
45 |
|
20.2 |
293.35 |
0.3727 |
37.27 |
|
30.0 |
303.15 |
4.8 |
480 |
|
40.0 |
313.15 |
13.5 |
1350 |
|
Run 2 |
||||
20 |
293.15 |
2.5 |
250 |
|
Run 3 |
||||
*20 |
293.15 |
0.08 |
8 |
|
20.0 |
293.15 |
0.0655 |
6.55 |
|
30.0 |
303.15 |
0.882 |
88.2 |
|
40.0 |
313.15 |
4.3 |
430 |
* - Determined by extrapolation/interpolation (inside points)
** - Calculated
Comment
Run 1: 12.1 g of sample was degassed for approximately 35 h. Starting vacuum was 0.0014 mbar.
Run 2: 10.61 g of sample was degassed for 21 h. Starting pressure was 0.0020 mbar. A single point determination was performed at 20°C over a 7 h period. Due to the higher value obtained a 20°C for run 2 it was possible that the sample had not fully
degassed over the 21 h period.
Run 3: Due to the range of values obtained at 20°C for the previous two runs it was decided to perform a third analysis with an extended degassing period. 11.11 g of sample was degassed for 86 h. Starting pressure was 0.0012 mbar.
Due to curvature in the trend the direct measurement taken at 20°C has been reported as the vapour pressure.
Description of key information
The vapour pressure of the test substance was determined using the static method, according to EU Method A.4, (Chilworth, 2017) as well using three QSAR i.e., EPI Suite v.4.11, US EPA T.E.S.T (US EPA, 2018) and ChemProp (UFZ, 2018).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
In absence of a reliable experimental study with the test substance, the vapour pressure (VP) endpoint has been assessed based on the below weight of evidence:
- Experimental VP = 6.6 Pa at 20 °C; the measured VP value is considered to be reliable with restrictions, as it can be suspected to be influenced by trapped gas/solvent/impurities.
- Estimated VP = 1.59E-11 Pa at 25°C (using modified grain method of EPI Suite v.4.11 program); 7.38E-7 at 25°C (using consensus method of T.E.S.T. v.4.2.1); the estimates are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain. Also, the two QSAR models are not powered enough to predict ionic substances. Therefore the VP was estimated using a third QSAR model, ChemProp v.6.0, which resulted in VP values 5.75E-5 Pa and 1.12E-7 Pa at 25°C using modified Grain Antoine and modified Grain Watson methods respectively.
- Experimental VP of structurally similar substance, C12-16 ADBAC: 1.5E-03 Pa at 20°C and 1.58E-3 Pa at 25°C (ECHA REACH dossier; EC: 939-253-5).
Overall, based on the available weight of evidence, the test substance can be considered to have low volatility. However, in absence of a reliable experimental value, the higher QSAR based VP value (i.e., 5.75E-5 Pa) at25°C has been considered further for hazard/risk assessment.
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