Registration Dossier
Registration Dossier
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EC number: 245-883-5 | CAS number: 23783-42-8
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2007
- 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:
- QSAR prediction
Data source
Reference
- Reference Type:
- other: QSAR model
- Title:
- EPI Suite v3.20
- Author:
- US EPA
- Year:
- 2 007
- Bibliographic source:
- http://epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- QSAR model
- GLP compliance:
- no
- Remarks:
- not applicable
Test material
- Reference substance name:
- 2-(2-(2-methoxyethoxy)ethoxy)ethanol
- EC Number:
- 203-962-1
- EC Name:
- 2-(2-(2-methoxyethoxy)ethoxy)ethanol
- Cas Number:
- 112-35-6
- Molecular formula:
- C7H16O4
- IUPAC Name:
- 2-[2-(2-methoxyethoxy)ethoxy]ethanol
- Details on test material:
- not applicable
Constituent 1
Study design
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS - assumed reaction conditions used in model:
- Concentration of OH radicals: 1.5x10^6 per cm3
- Temperature for which rate constant was calculated: 25C
- Computer programme: AOPWIN v1.92 - Light source:
- sunlight
Results and discussion
- Results with reference substance:
- OVERALL OH Rate Constant = 39.8895 E-12 cm3/molecule-sec
HALF-LIFE = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 3.21 Hrs
Any other information on results incl. tables
SMILES : O(CCOCCOCCOC)CCO
CHEM : 2,5,8,11-Tetraoxatridecan-13-ol
MOL FOR: C9 H20 O5
MOL WT : 208.26
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 53.9051 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.1400 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 = 54.0451 E-12 cm3/molecule-sec
HALF-LIFE = 0.198 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 2.375 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
Experimental Database: NO Structure Matches
Applicant's summary and conclusion
- Conclusions:
- The photochemical degradation rate of 2 -(2 -butoxyethoxy)ethanol in the atmosphere is 51.5 E-12 cm3/molecule-sec, with a resultatnt predicted half live of 2.5 Hrs
- Executive summary:
Using the AOPWIN QSAR model, the photochemical degradation rate of 2 -(2 -(2 -methoxyethoxy)ethoxy)ethanol in the atmosphere is 39.89 E-12 cm3/molecule-sec, with a resultant predicted half live of 3.2 Hrs
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