Registration Dossier

Diss Factsheets

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:
2007
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

Constituent 1
Chemical structure
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

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