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EC number: 291-826-2 | CAS number: 90480-88-9
Explosiveness
Administrative data
- Endpoint:
- explosiveness
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- 18 May 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Recently conducted calculation undertaken by an ISO9001:2008 accredited facility, using the latest methods in accordance with the general fundamental principles of recognised guidelines and deemed scientifically acceptable based on the results
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- The explosive properties of the substance have been assessed by review of the functional groups of the chemical structure and oxygen balance. The substance is considered to contain no functional groups and an oxygen balance that would sustain explosive properties. It is therefore predicted that the substance does not possess explosive properties and it is therefore considered not scientifically justified to conduct a full study. The oxygen balance is calculated from the empirical formula of a compound in percentage of oxygen required for complete conversion of carbon to carbon dioxide, hydrogen to water, and metal to metal oxide.
When using oxygen balance to predict properties of one explosive relative to another, it is to be expected that one with an oxygen balance closer to zero will be potentially explosive; however, many exceptions to this rule do exist. Consideration of potentially explosive groups therefore also needs to be undertaken. - GLP compliance:
- no
Test material
- Reference substance name:
- Phenol, isopropylated
- EC Number:
- 291-826-2
- EC Name:
- Phenol, isopropylated
- Cas Number:
- 90480-88-9
- Molecular formula:
- Not appropriate to the UVCB substance
- IUPAC Name:
- 2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol
- Details on test material:
- Name: Isopropylated phenol
Constituent 1
Results and discussion
Small-scale preliminary testsopen allclose all
- Parameter:
- other: More sensitive to shock than m-dinitrobenzene
- Remarks:
- migrated information
- Remarks on result:
- other: no data
- Parameter:
- other: More sensitive to friction than m-dinitrobenzene
- Remarks:
- migrated information
- Remarks on result:
- other: no data
- Parameter:
- other: Explosive under influence of flame
- Remarks:
- migrated information
- Remarks on result:
- other: no data
- Parameter:
- other: Explosive (not specified)
- Remarks:
- migrated information
- Remarks on result:
- negative (not further specified)
- Remarks:
- Based on structural alerts and oxygen balance
Any other information on results incl. tables
| Group | Identity | Present? |
| -O-O- | Inorganic and organic peroxides | No |
| R-C(O)C-R | Epoxides | No |
| -O-O-O- | Inorganic and organic Ozinides | No |
| -OClO2 | Inorganic and organic chlorates | No |
| -OClO3 | Inorganic and organic perchlorates | No |
| -N-X2 | Where X is a halogen | No |
| R-ON=O, -ONO2 | Inorganic and organic nitro compounds | No |
| R-N=O, R2-N-N=O | Inorganic and organic nitroso compounds | No |
| -N=N- | Azo | No |
| R-N2 | Diazo | No |
| -N=N=N- | Azides | No |
| R-N=N-N=N-R | Tetrazole | No |
| R-N=N-N-R | Triazene | No |
| .-C=N-O-M | Fulminates | No |
| R-C≡C- , -C≡C-M | Acetylene and metal acetylides | No |
| M-C | Metal alkyl | No |
| Based on structural groups, is the substance potentially explosive? | NO |
||
As the substance is a UVCB the structures of the smallest potential molecule and an example of a largest isomer have been considered for the oxygen balance assessment.
Oxygen Balance (OB) Calculator
OB% = -1600 x (2X + (Y/2) + M-Z) Mol.wt of substance
| Substance Molecular Formula: | C15H24O |
| From Molecular Formula | No of atoms | Atomic weight | Total molecular mass |
| Carbon | 15 | 12.011 | 180.165 |
| Hydrogen | 24 | 1.0079 | 24.1896 |
| Oxygen | 1 | 15.9994 | 15.9994 |
| Nitrogen | 0 | 14.0067 | 0 |
| Sulphur | 0 | 32.06 | 0 |
| Fluorine | 0 | 18.998403 | 0 |
| Chlorine | 0 | 35.453 | 0 |
| Bromine | 0 | 79.904 | 0 |
| Iodine | 0 | 126.9045 | 0 |
| Phosphorus | 0 | 30.97376 | 0 |
| MW of M | |||
| Metal Ion 1 | 0 | 0 | 0 |
| Test Item Molecular Weight | 220.354 | ||
| Oxygen Balance (%) = | -297.70 | ||
| Potentially Explosive based on OB greater than -200%? | No |
| Substance Molecular Formula: | C6H6O |
| From Molecular Formula | No of atoms | Atomic weight | Total molecular mass |
| Carbon | 6 | 12.011 | 72.066 |
| Hydrogen | 6 | 1.0079 | 6.0474 |
| Oxygen | 1 | 15.9994 | 15.9994 |
| Nitrogen | 0 | 14.0067 | 0 |
| Sulphur | 0 | 32.06 | 0 |
| Fluorine | 0 | 18.998403 | 0 |
| Chlorine | 0 | 35.453 | 0 |
| Bromine | 0 | 79.904 | 0 |
| Iodine | 0 | 126.9045 | 0 |
| Phosphorus | 0 | 30.97376 | 0 |
| MW of M | |||
| Metal Ion 1 | 0 | 0 | 0 |
| Test Item Molecular Weight | 94.1128 | ||
| Oxygen Balance (%) = | -238.01 | ||
| Potentially Explosive based on OB greater than -200%? | No |
Applicant's summary and conclusion
- Interpretation of results:
- non explosive
- Remarks:
- Migrated information
- Conclusions:
- This substance is deemed not to be potentially explosive, based on the chemical structure and oxygen balance values.
- Executive summary:
Phenol, isopropylated has no structural alerts for explosivity, nor is the oxygen balance indicative of the test item being potentially explosive.
The lack of structural alerts and the oxygen balance indicates that there is no concern for explosivity associated with this substance.
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