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EC number: 401-950-2 | CAS number: 31506-43-1 3-(DIMETHYLAMINO)PROPYL UREA; HST 2844
- 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:
- supporting study
- Study period:
- 22 Februar - 18 August 2022
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: OECD 113 Screening Test for Thermal Stability and Stability in Air
- Version / remarks:
- 1981
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- 2006
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- dynamic method
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source (i.e. manufacturer or supplier) and lot/batch number of test material: Manufacturer, UA21412002
- Purity, including information on contaminants, isomers, etc.: Content: 75% 3-(N,N-Dimethyl)propyl-urea and 25% Polyethylenglycol
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Store container tightly closed at a well-ventilated place. Store in the original container. Do not store with acids. - Conclusions:
- The vapour pressure of the test item PU-2021-971 could not be determined by using the Vapour-Liquid Equilibrium method, .according to Regulation (EC) No 440/2008 Method A.4. Vapour Pressure and OECD Test Guideline 104 (2006), because the test items composition or chemical identity changed during the measurement at approx. 140 °C.
Therefore, no dynamic equilibrium could be established during the test and no statement can be made regarding the vapor pressures at 20, 25 or 50 °C. - Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 1 Febraury 2023
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE EPI models (via Danish QSAR database) and OECD Toolbox
2. Version: 4.11 Update 2017;
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL. C(N)(=O)NCCCN(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint: vapour pressure
- Unambiguous algorithm:
- Defined domain of applicability: not reported
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733
Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Frag | 1 | -NC(=O)N- [urea] | 1.0453 | 1.0453
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -0.9011
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Boiling Point: 270.21 deg C (Adapted Stein and Brown Method)
Melting Point: 151.79 deg C (Adapted Joback Method)
Melting Point: 44.11 deg C (Gold and Ogle Method)
Mean Melt Pt : 97.95 deg C (Joback; Gold,Ogle Methods)
Selected MP: 71.03 deg C (Weighted Value) - Principles of method if other than guideline:
- - Software tool(s) used including version: 4.11 Update 2017
- Model(s) used: MPBPWIN v1.44
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - GLP compliance:
- no
- Type of method:
- other: Modified Grain Method
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0.459 Pa
Referenceopen allclose all
The vapour pressure was started to measure in the temperature range of 132.0 °C to 167.1 °C. At approx. 140 °C it was observed that a white solid deposits within the glass tubes of the apparatus . This indicates a chemical change during the measurement. Therefore, the system is not in an equilibrium state any more, which is the basic prerequisite of the determination method. The measurement was aborted.
The three data points, which were recorded until abort, are summarised in Table 2. However, as the test item changed its composition or chemical identity, the recorded data values may not be correct.
Table 2: Recorded data points of the dynamic method until abort.
Measurement | Temperature / | Vapour pressure / | Remark |
1 | 132.0 | (25.2) | measured up |
2 | 139.7 | (34.8) | measured up |
3 | 167.1 | (48.7) | measured up |
The vapour pressure of the test item could not be determined by using the Vapour-Liquid Equilibrium method, according to Regulation (EC) No 440/2008 Method A.4. Vapour Pressure and OECD Test Guideline 104 (2006), because the test items composition or chemical identity changed during the measurement at approx. 140 °C.
Therefore, no dynamic equilibrium could be established during the test and no statement can be made regarding the vapor pressures at 20, 25 or 50 °C.
Vapor Pressure Estimations (25 deg C):
(Using BP: 270.21 deg C (estimated))
(Using MP: 71.03 deg C (estimated))
VP: 0.00328 mm Hg (Antoine Method)
: 0.437 Pa (Antoine Method)
VP: 0.00344 mm Hg (Modified Grain Method)
: 0.459 Pa (Modified Grain Method)
VP: 0.00595 mm Hg (Mackay Method)
: 0.794 Pa (Mackay Method)
Selected VP: 0.00344 mm Hg (Modified Grain Method)
: 0.459 Pa (Modified Grain Method)
Subcooled liquid VP: 0.00935 mm Hg (25 deg C, Mod-Grain method)
: 1.25 Pa (25 deg C, Mod-Grain method)
Description of key information
Key value for chemical safety assessment
- Vapour pressure:
- 0.45 Pa
- at the temperature of:
- 20 °C
Additional information
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