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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

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
Remarks:
Model considered valid by OECD
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:
2,5,8,11-tetraoxatridecan-13-ol; 2-[2-(2-methoxyethoxy)ethoxy]ethan-1-ol
EC Number:
915-389-0
Molecular formula:
C9H20O5 and C11H24O6
IUPAC Name:
2,5,8,11-tetraoxatridecan-13-ol; 2-[2-(2-methoxyethoxy)ethoxy]ethan-1-ol

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) -----------

              ******  NO OZONE REACTION ESTIMATION ******

              (ONLY Olefins and Acetylenes are Estimated)

Experimental Database:  NO Structure Matches.

SMILES : O(CCOCCOCCOCCOC)CCO

CHEM   : 2,5,8,11,14-Pentaoxahexadecan-16-ol

MOL FOR: C11 H24 O6

MOL WT : 252.31

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction       =  67.9207 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 =  68.0607 E-12 cm3/molecule-sec

  HALF-LIFE =     0.157 Days (12-hr day; 1.5E6 OH/cm3)

  HALF-LIFE =     1.886 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

Applicant's summary and conclusion

Executive summary:

Using the AOPWIN QSAR model, the photochemical degradation rate of this substance in the atmosphere is, depending on composition, >54 E-12 cm3/molecule-sec, with a resultant predicted half live of 2.4 Hrs