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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
other information
Study period:
2005
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Estimation according to a generally accepted calculation method.

Data source

Reference
Title:
Unnamed
Year:
2005

Materials and methods

Test material

Constituent 1
Chemical structure
Reference substance name:
3,3'-methylenebis[5-methyloxazolidine]
EC Number:
266-235-8
EC Name:
3,3'-methylenebis[5-methyloxazolidine]
Cas Number:
66204-44-2
Molecular formula:
C9H18N2O2
IUPAC Name:
3,3'-methylenebis[5-methyloxazolidine]
Details on test material:
- Test material: Reaction products of paraformaldehyde and 2-hydroxypropylamine (ratio of 3:2)
- Lot/Batch number: Batch number: NA 2571
- Specification: MAR 71
- Clear, yellow fluid; infinitely soluble in water; density 1.061 kg/L; refraction index at 20°C 1.475
- Purity: 95% (w/w)
- Further relevant properties: vapour pressure < 1 hPa

Study design

Estimation method (if used):
The degradation rate constant with OH radicals for photochemical oxidative reaction of 3,3'-methylenebis(5-methyloxazolidine), the main constituent of CONTRAMTMMBO, is estimated based on the structure of this constituent (smiles notation) and a OH-radical concentration of 5x105 OH radicals per cm3 (recommended default value according to EC 2003, part II chapter 3, 2.3.6.3, p. 51) for a 24-hours-day. The calculation was performed using the Atmospheric Oxidation Program (AOPWIN) version 1.92 provided by EPI SuiteTM v4.0 (see excerpt of AOPWIN-protocol below).

Excerpt of AOPWIN-protocol
SMILES : C1(C)CN(CN2CC(C)OC2)CO1
MOL FOR: C9 H18 N2 O2
MOL WT : 186.26
--SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --
Hydrogen Abstraction = 181.2451 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 132.0000 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 = 313.2451 E-12 cm3/molecule-sec
HALF-LIFE = 0.051 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 1.229 Hrs

Results and discussion

Any other information on results incl. tables

 

Rate constants

Using the derived overall OH rate constant of 3.132451 ·10-10 cm3·molecule-1 ·sec-1 and assuming an OH-radical concentration (kOH) of 5.0 · 105 molecules·cm-3 and a 24-hour day, kdegair is calculated to be 13.53 d-1.

kdegair (pseudo first order rate const. for degradation in air) = kOH • cOH • 24 • 3600 [d-1]

with kOH: specific degradation rate constant with OH-radicals/overall OH rate constant [cm3xmolec.-1xs-1]

cOH = 5·105 moleculesxcm-3 according to EC 2003, part II chapter 3, 2.3.6.3, p. 51

Half-lives

t0.5= 1.229 h

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
For 3,3’- Methylene-bis [5-methyl-oxazolidine], a specific degradation rate constant of 3.13 · 10^-10 cm^3 molecule^-1s^-1 was calculated. The corresponding half-live was 1.23 hours. The results suggest that MBO is very rapidly degraded in air by photo-oxidative processes. Significant amounts of MBO are not likely to persist in air.
Executive summary:

 For 3,3’- Methylene-bis [5-methyl-oxazolidine],the main constituent of the substance, the rate constant for indirect photolysis with OH radicals was estimated using the program AOPWIN v1.91. Ozone reaction was not estimated by the model.

The calculation was based on 0.5·106OH radicals per cm3 for a 24hours-day according to the TGD (EC 2003, part II chapter 3, 2.3.6.3, p. 51).

For 3,3’- Methylene-bis [5-methyl-oxazolidine], a specific degradation rate constant of 3.13 · 10-10 cm3molecule-1s-1was calculated. The corresponding half-live was 1.23 hours.

In the atmosphere, the relevant indirect degradation pathway is the reaction with OH radicals. Degradation rates for the reaction with ozone and NO3radicals were not estimated by the model. Because of the lack of double bonds in the molecules, reaction with ozone is not expected. Reaction with NO3radicals is expected to be negligible, compared to reaction with OH radicals. Also direct photolysis is not expected,because the UV spectrum of the reaction product (substance) shows only a weak, broad absorption band at 263 nm. The US EPA method OPPTS 835.2310 states that the test method is applicable to all chemicals which have a UV/absorption maximum in the range of 290-800 nm. Chemicals with UV/absorption maximum of < 290 nm cannot undergo direct photolysis in sunlight.

Because of the low vapour pressure and hydrolysis, no significant volatilisation of MBO is expected. Therefore, degradation in the atmosphere is considered to be of minor importance.

Phototransformation in air has been estimated according to generally accepted methods. The estimation was considered to be valid.