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Diss Factsheets

Environmental fate & pathways

Phototransformation in air

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Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
AOP v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the phototransformation in air for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
AOP v1.92
GLP compliance:
no
Specific details on test material used for the study:
- SMILES code: O(CCOCCO)CCO
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS:
- Computer programme: SRC AOPWin v1.92;
- Concentration of OH radicals: 5E+05 molecules/cm³ (northern hemisphere);
- Time frame: 24-hour day;
- Degradation rate constant: 22.3373 E-12 cm³/molecule·s;
- Temperature for which rate constant was calculated: 25°C.
DT50:
10.6 h
Test condition:
half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5E+06 OH/cm³, 24h day.
Remarks on result:
other: The substance is within the applicability domain of the model
Reaction with:
OH radicals
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: The substance is within the applicability domain of the model

SUMMARY (AOP v1.92):

HYDROXYL RADICALS (25 °C)

Hydrogen Abstraction

36.0729 E-12 cm3/molecule-sec

Reaction with N, S and -OH

0.2800 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

36.3529 E-12 cm3/molecule-sec

Half-life

0.441 Days (24-hr day; 0.5E6 OH/cm3)

Half-life

10.592 Hrs

Validity criteria fulfilled:
yes
Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
AOP v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the phototransformation in air for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
AOP v1.92
GLP compliance:
no
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS:
- Computer programme: SRC AOPWin v1.92;
- Concentration of OH radicals: 5E+05 molecules/cm³ (northern hemisphere);
- Time frame: 24-hour day;
- Degradation rate constant: 22.3373 E-12 cm³/molecule·s;
- Temperature for which rate constant was calculated: 25°C.
DT50:
7.645 h
Test condition:
half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5E+06 OH/cm³, 24h day.
Remarks on result:
other: The substance is within the applicability domain of the model
Reaction with:
OH radicals
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: The substance is within the applicability domain of the model

SUMMARY (AOP v1.92):

HYDROXYL RADICALS (25 °C)

Hydrogen Abstraction

50.0886 E-12 cm3/molecule-sec

Reaction with N, S and -OH

0.2800 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

50.3685 E-12 cm3/molecule-sec

Half-life

0.319 Days (24-hr day; 0.5E6 OH/cm3)

Half-life

7.645 Hrs


Validity criteria fulfilled:
yes

Description of key information

After evaporation or exposure to the air, the substance will be rapidly degraded by photochemical processes.

Key value for chemical safety assessment

Additional information

QSAR-disclaimer

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

For the assessment of the substance, (Q)SAR results were used for phototransformation in air. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment. Therefore, further experimental studies on phototransformation in air are not provided.

 

Assessment of atmospheric degradation

The substance is a multi-constituent substance. The main constituents of Mixed Glycols (EC 907-131-0) are triethylene glycol (TGE, CAS 112-27-6, 10-80% w/w) and tetraethylene glycol (Tetra-EG, CAS 112-60-7, 10-80% w/w). Therefore, the assessment is based on the available estimated data for the constituents. A rate constant of 3.635E-11 cm3/molecule-sec and a half-life of about 10.6 hours were predicted for CAS 112-27-6 in a calculation assuming OH radicals (500000 molecule/cm³) as sensitizer for indirect photolysis and a 24 h day (EPISuite v.4.11, AOP v1.92; BASF SE, 2021). For the second constituent a rate constant of 5.0368E-11 cm3/molecule-sec and a half-life of about 7.64 hours were predicted. Both substances are within the applicability domain of the model.

Overall, based on the available information for main constituents, it can be concluded that after evaporation or exposure to air, EC 907-131-0 will be rapidly degraded by photochemical processes.