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EC number: 210-483-1 | CAS number: 616-45-5
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
- Study period:
- 2019-03-20
- 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
- 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 v1.92a
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1CCCN1, See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EpiSuite v4.11
- Model(s) used: AOPWIN v1.92a
- Model description: see field ''Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - Specific details on test material used for the study:
- O=C(NCC1)C1
- Estimation method (if used):
- Photochemical reaction with OH radicals
Concentration of OH radicals: 1.5 x E6
Degradation rate constant: 11.9334 E-12 cm3/molecule-sec
Temperature for which rate constant was calculated: 25 °C
Assuming a 12-hour day - Light source:
- sunlight
- DT50:
- 0.896 d
- Test condition:
- QSAR calculation
- Reaction with:
- OH radicals
- Rate constant:
- 11.933 cm³ molecule-1 s-1
- Validity criteria fulfilled:
- yes
- Conclusions:
- Rapid degradation of the test substance in air is estimated by QSAR (DT50 = 10.76 hours)
- Executive summary:
QSAR - Calculation with EPI-WIN tool of US-EPA (AOPWIN v1.92) was performed. For 2 -pyrrolidone an overall OH rate constant (gas-phase reaction constant) of 11.9334 E-12 cm3/molecule-sec and a half-life of 0.896 days (10.756 hours; based on a 12 -h day) was calculated. No ozone reaction as well as no nitrate reaction is estimated for the desired chemical.
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019-03-20
- 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
- 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 v1.92a
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1CCCN1, See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EpiSuite v4.11
- Model(s) used: AOPWIN v1.92a
- Model description: see field ''Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - Specific details on test material used for the study:
- O=C(NCC1)C1
- Estimation method (if used):
- Photochemical reaction with OH radicals
Concentration of OH radicals: 1.5 x E6
Degradation rate constant: 11.9334 E-12 cm3/molecule-sec
Temperature for which rate constant was calculated: 25 °C
Assuming a 24-hour day - Light source:
- sunlight
- DT50:
- 0.448 d
- Test condition:
- QSAR calculation
- Reaction with:
- OH radicals
- Rate constant:
- 11.933 cm³ molecule-1 s-1
- Validity criteria fulfilled:
- yes
- Conclusions:
- Rapid degradation of the test substance in air is estimated by QSAR (DT50 = 10.76 hours)
- Executive summary:
QSAR - Calculation with EPI-WIN tool of US-EPA (AOPWIN v1.92) was performed. For 2 -pyrrolidone an overall OH rate constant (gas-phase reaction constant) of 11.9334 E-12 cm3/molecule-sec and a half-life of 0.448 days (10.756 hours; based on a 24 -h day) was calculated. No ozone reaction as well as no nitrate reaction is estimated for the desired chemical.
Referenceopen allclose all
SMILES : O=C(NCC1)C1
CHEM : 2-Pyrrolidinone
MOL FOR: C4 H7 N1 O1
MOL WT : 85.11
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 6.4334 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 5.5000 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 = 11.9334 E-12 cm3/molecule-sec
HALF-LIFE = 0.896 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 10.756 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
SMILES : O=C(NCC1)C1
CHEM : 2-Pyrrolidinone
MOL FOR: C4 H7 N1 O1
MOL WT : 85.11
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 6.4334 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 5.5000 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 = 11.9334 E-12 cm3/molecule-sec
HALF-LIFE = 0.448 Days (24-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 10.756 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
Description of key information
The tropospheric half-life of 2-Pyrrolidone was estimated based on a calculation with the scientifically accepted EPI-Win software tool of US-EPA (AOP-Win, v.1.92; Chemservice S.A., 2010, updated 2019/2020). In the atmosphere 2-pyrrolidone is expected to be indirectly photodegraded with a half life of ca. 10.8 hours (based on a 12-h as well as a 24-h day). The calculation indicates a rapid degradation of 2-pyrrolidone when potentially entering the atmosphere. It is not to be expected that 2-pyrrolidone will accumulate in the air or be transported in the gaseous phase over long distances. Hence, air will not be an environmental compartment of concern for the compound.
Key value for chemical safety assessment
- Half-life in air:
- 10.8 h
Additional information
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