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EC number: 203-710-0 | CAS number: 109-83-1
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
AOPWIN v1.92
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- OCCNC
- See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals. It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone (see also attached QMRF).
- See attached QPRF for reliability assessment. - Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- Calculation using AOPWin v1.92
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
Concentration of OH radicals: 1.5 E06 molecules/cm³
Degradation rate constant: 79.1097 E-12 cm³/molecules*s
Temperature for which rate constant was calculated: 25°C
Computer programme: AOP v1.92
Other: assuming a 12 hour day - DT50:
- 0.135 d
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 1.5 E06 OH/cm³, 12-h day
- Transformation products:
- not measured
- Validity criteria fulfilled:
- yes
- Conclusions:
- DT50 = 1.622 hours (0.135 days) (12-h day)
- Executive summary:
A QSAR-Calculation with EPI-WIN tool of US-EPA (AOPWIN, v1.92) was performed for N-methylethanolamine. An overall OH rate constant (gas-phase reaction constant) of 79.1097 E-12 cm³/molecules-sec and a half-life of 1.622 hours (0.135 days) for 12 -h day was calculated. As proposed in the user's guidance of the model, a default concentration of hydroxyl radicals in the northern hemisphere (1.5E6 OH radicals/cm³) for 12 -h day was used for the calculation. No ozone reaction as well as no nitrate radical reaction is estimated for the desired chemical.
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
AOPWIN v1.92
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- OCCNC
- See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals. It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone (see also attached QMRF).
- See attached QPRF for reliability assessment. - Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- Calculation using AOPWin v1.92
- GLP compliance:
- no
- Remarks:
- Not applicable (QSAR calculation)
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
Concentration of OH radicals: 0.5 E06 molecules/cm³
Degradation rate constant: 79.1097 E-12 cm³/molecules*s
Temperature for which rate constant was calculated: 25°C
Computer programme: AOP v1.92
Other: assuming a 24 hour day - DT50:
- 4.867 h
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 24h day
- Transformation products:
- not measured
- Validity criteria fulfilled:
- yes
- Conclusions:
- DT50 = 4.867 hours (= 0.203 days) (24-h day)
- Executive summary:
A QSAR-Calculation with EPI-WIN tool of US-EPA (AOPWin, v1.92) was performed for N-methylethanolamine. An overall OH rate constant (gas-phase reaction constant) of 79.1097 E-12 cm3/molecules-sec and a half-life of 4.867 hours (= 0.203 days) for 24 -h day was calculated. A default concentration of hydroxyl radicals in the northern hemisphere (0.5 E6 OH radicals/cm³) was used for the calculation. No ozone reaction as well as no nitrate radical reaction is estimated for the desired chemical.
Referenceopen allclose all
Description of key information
After evaporation or exposure to the air, the product will be rapidly degraded by photochemical processes.
Key value for chemical safety assessment
- Half-life in air:
- 4.867 h
- Degradation rate constant with OH radicals:
- 0 cm³ molecule-1 s-1
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
Assessment
For the assessment of N-Methylethanolamine (Q)SAR results were used for phototransformation in air. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on phototransformation in air are not provided.
In the atmosphere N-Methylethanolamine (CAS 109 -83 -1) is expected to be indirectly photodegraded with a half-life of 4.867 hours based on a 24 -h day and an OH radical concentration of 0.5E6 OH/cm³ (AOPWIN v1.92, EPI Suite v4.12). Using a higher OH radical concentration of 1.5E6 OH/cm³ and a 12-h day, the half-life is calculated to be 1.622 h. The overall OH rate constant was estimated to be 79.1E-12 cm³/molecule*sec.
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