Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 942-924-5 | CAS number: -
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: Validated QSAR model. Calculation with main component of Hydrocarbons, C11-C13 (odd numbered), n-alkanes
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on AOPWIN v1.92, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 radicals/cm3
- Degradation rate constant: 12.5235 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92 - DT50:
- 30.74 h
- Test condition:
- calculation based on a 24 h day
- Validity criteria fulfilled:
- yes
- 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: Validated QSAR model. Calculation with main component of Hydrocarbons, C11-C13 (odd numbered), n-alkanes
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on AOPWIN v1.92, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 radicals/cm3
- Degradation rate constant: 15.3496 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92 - DT50:
- 25.09 h
- Test condition:
- calculation based on a 24 h day
- Validity criteria fulfilled:
- yes
Referenceopen allclose all
AOP Program (v1.92) Results:
===========================
SMILES : C(CCCCCCCCC)C
CHEM : Undecane
MOL FOR: C11 H24
MOL WT : 156.31
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 12.5235 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 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 = 12.5235 E-12 cm3/molecule-sec
HALF-LIFE = 1.281 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 30.747 Hrs
AOP Program (v1.92) Results:
===========================
SMILES : C(CCCCCCCCCCC)C
CHEM : Tridecane
MOL FOR: C13 H28
MOL WT : 184.37
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 15.3496 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 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 = 15.3496 E-12 cm3/molecule-sec
HALF-LIFE = 1.045 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 25.086 Hrs
Description of key information
After evaporation or exposure to the air, undecane and tridecane will be rapidly degraded by photochemical processes.
Key value for chemical safety assessment
Additional information
No experimental studies investigating the phototransformation of Hydrocarbons, C11-C13 (odd numbered), n-alkanes, <2% aromatics in air are available. QSAR calculations for the main components n-undecane and n-tridecane using AOPWIN v1.92 indicate, that both components are susceptible to indirect photodegradation in air. The estimated half time for the reaction with OH-radicals is calculated to be in the range of 25 to 30h (24h day; OH-concentration: 0.5E+06 OH/cm3).
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
