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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
other information
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR-models with established scientific validity
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Helpfiles of the EPI-Suite
Title:
Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11: AOP Program (v1.92)
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Year:
2012
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Report date:
2014

Materials and methods

Test guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)
Principles of method if other than guideline:
Estimation Program Interface EPI Suite (TM) v4.11: AOP Program (v1.92) for estimation of Hydroxyl Radical Reaction Half-Life.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Diethyl phosphonate
EC Number:
212-091-6
EC Name:
Diethyl phosphonate
Cas Number:
762-04-9
Molecular formula:
C4H11O3P
IUPAC Name:
diethyl phosphonate
Details on test material:
pure substance

Study design

Estimation method (if used):
Diethyl hydrogen phosphite does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight. Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 8-12 (1990)
Vapor-phase diethyl hydrogen phosphite is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals.
Half life of the substance ubder athmospheric conditions is calculated by Estimation Program Interface EPI Suite (TM) v4.11: AOP Program (v1.92) for estimation of Hydroxyl Radical Reaction Half-Life.
Light source:
other: not applicable
Details on test conditions:
not applicable
Reference substance:
no

Results and discussion

Degradation rate constant
Reaction with:
OH radicals
Rate constant:
38.629 cm³ molecule-1 s-1

Any other information on results incl. tables

AOP Program (v1.92) Results:

===========================

SMILES : O=P(OCC)OCC

CHEM : Phosphonic acid, diethyl ester

MOL FOR: C4 H11 O3 P1

MOL WT : 138.10

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

Hydrogen Abstraction = 38.6286 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 = 38.6286 E-12 cm3/molecule-sec

HALF-LIFE = 0.277 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE = 3.323 Hrs

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Remarks:
QSAR
Executive summary:

Vapor-phase diethyl hydrogen phosphite is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 3.323 hours, calculated from its rate constant of 38.6286 E-12 cm3/molecule-sec at 25 deg C