Registration Dossier
Registration Dossier
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EC number: 201-072-8 | CAS number: 77-95-2
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Value is predicted from model. Thus, it provides an approximation compared to experimental measure.
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI Suite v4.11
- Release year:
- 2 013
- Media:
- other: air- water- soil- sediment
Test material
- Reference substance name:
- 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
- EC Number:
- 201-072-8
- EC Name:
- 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
- Cas Number:
- 77-95-2
- Molecular formula:
- C7H12O6
- IUPAC Name:
- (1S, 3R, 4S, 5R)- 1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid
- Test material form:
- not specified
- Details on test material:
- Calculation is based on the structure of quinic acid.
Constituent 1
Results and discussion
Percent distribution in media
- Air (%):
- 0.007
- Water (%):
- 28.2
- Soil (%):
- 71.8
- Sediment (%):
- 0.059
Any other information on results incl. tables
| air | water | soil | sediment | |
mass amount (%) |
0.00695 | 28.2 | 71.8 | 0.0593 |
| half-life (hr) | 6.32 | 208 | 416 | 1.87E+003 |
| emissions (kg/hr) | 1000 | 1000 | 1000 | 0 |
| fugacity (atm) | 3.9E-015 | 6.89E-017 | 3.61E-015 | 5.85E-017 |
reaction (kg/hr) |
9.43 | 1.16E+003 | 1.48E+003 | 0.272 |
advection (kg/hr) |
0.86 | 349 | 0 | 0.0147 |
reaction (%) |
0.314 | 38.7 | 49.3 | 0.00906 |
advection (%) |
0.0287 | 11.06 | 0 | 0.00049 |
persistence time: 413 hr
reaction time: 467 hr
advection time: 3.54E+003 hr
percent reacted: 88.3
percent advected: 11.7
half-lives (hr), (based upon Biowin and Aopwin):
air: 6.319
water: 208.1
soil: 416.2
sediment: 1873
biowin estimate: 3.407 (days-weeks)
advection time:
air: 100
water: 1000
sediment: 5E+004
Applicant's summary and conclusion
- Conclusions:
- According to the calculated distribution quinic acid mainly retains to soil and water.
- Executive summary:
According to the fugacity model, Level III, the distribution of quinic acid to air - water - soil - sediment is 0.00695 - 28.2 - 71.8 - 0.0593 %. These results show, that the majority retains in soil and water, while there is just little available in the air and sediments.
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