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EC number: 203-058-7 | CAS number: 102-82-9
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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- As the substance is a tertiary amine, the estimation may be highly uncertain.
- 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)
AOP v1.92
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See 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 phototransformation in air for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment. - Qualifier:
- no guideline followed
- 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: 500000 radicals/cm³
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: SRC AOP v1.92
- Calculated t 1/2 is based on a 24 h day - Key result
- DT50:
- 3.624 h
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 24h day
- Remarks on result:
- other: The substance is in the applicability domain of the model.
- Key result
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: The substance is in the applicability domain of the model.
Reference
SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C)
Hydrogen Abstraction |
40.2395 E-12 cm3/molecule-sec |
Reaction with N, S and -OH |
66.0000 E-12 cm3/molecule-sec |
Addition to Triple Bonds |
0.0000 E-12 cm3/molecule-sec |
Addition to Olefinic Bonds |
0.0000 E-12 cm3/molecule-sec |
Addition to Aromatic Rings |
0.0000 E-12 cm3/molecule-sec |
Addition to Fused Rings |
0.0000 E-12 cm3/molecule-sec |
OVERALL OH Rate Constant |
106.2395 E-12 cm3/molecule-sec |
HALF-LIFE |
0.151 Days (24-hr day; 0.5E6 OH/cm3) |
HALF-LIFE |
3.624 Hrs |
Estimate refers to the uncharged molecule.
Description of key information
After evaporation or exposure to the air, the substance will be rapidly degraded by photochemical processes.
Key value for chemical safety assessment
- Half-life in air:
- 3.62 h
- Degradation rate constant with OH radicals:
- 0 cm³ molecule-1 d-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.
For the assessment of Tributylamine (CAS 102-82-9) (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.
Assessment:
However, photodegradation was calculated for Tributylamine (CAS 102-82-9) with AOPWIN v1.92, implemented in EPISuite v4.11. Based on an estimated OH-radical-rate constant of 106.24E-12 cm³/molecule-sec, the half-life was calculated to be 3.6 h; for this calculation a 24 -hour day as well as a sensitizer-concentration (OH-radicals) of 5E+06 molecules/cm³ were assumed (BASF SE, 2018).
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.
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