PAC Database - Detailed Chemical Data
Chemical Identity
| Chemical | CAS# | UN# | Health Code Numbers | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Allyl isothiocyanate; (Mustard oil) | 57-06-7 | 1545 |
14.01
14.02
7.01
7.00
7.11
3.09
3.02
3.10
3.07
3.01
|
|||||||||
| Formula | Synonyms | |||||||||||
| C4.H5.N.S. | ALLYL ISOTHIOCYANATE, INHIBITED, 2-PROPENYL ISOTHIOCYANATE, 3-ISOTHIOCYANATO-1-PROPENE, 3-ISOTHIOCYANATOPROPENE, AITC, AITK, ALLYL ISORHODANIDE, ALLYL ISOSULFOCYANATE, ALLYL ISOSULPHOCYANATE, ALLYL ISOTHIOCYANATE, ALLYL ISOTHIOCYANATE, STABILIZED, ALLYL MUSTARD OIL, ALLYL SEVENOLUM, ALLYL THIOCARBONIMIDE, ALLYL THIOISOCYANATE, ALLYLSENEVOL, ALLYLSEVENOLUM, ALLYSPOL, ALLYSPOL 75EC, ARTIFICIAL MUSTARD OIL, ARTIFICIAL OIL OF MUSTARD, CARBOSPOL, FEMA NO. 2034, ISOTHIOCYANATE D^ALLYLE, STABILISÉ (DOT FRENCH), ISOTHIOCYANIC ACID, ALLYL ESTER, ISOTIOCIANATO DE ALILO, ESTABILIZADO (DOT SPANISH), ISOTIOCIANATO DE ALILO, INHIBIDO (DOT SPANISH), MUSTARD OIL, NCI-C50464, OIL OF MUSTARD BPC 1949, OIL OF MUSTARD, ARTIFICIAL, OLEUM SINAPIS, OLEUM SINAPIS VOLATILE, REDSKIN, SENFOEL, SYNTHETIC MUSTARD OIL, UN 1545, VOLATILE MUSTARD OIL, VOLATILE OIL OF MUSTARD | |||||||||||
Physical Properties
| Mol Wt | State | MP (°C) | BP (°C) | VP (Hg) | VP (°C) | SG | LEL (ppm) |
|---|---|---|---|---|---|---|---|
| 99.16 | L | -80 | 150.7 | 10 | 38.3 | 1.105 @ 15°C |
PAC Values
| PAC-1 | PAC-2 | PAC-3 |
|---|---|---|
| 4.1 | 11 | 67 |
| PAC-1 | PAC-2 | PAC-3 |
|---|---|---|
| 1.0 | 2.7 | 17 |
Technical Basis
A review of available sources identified the following: a WEEL-STEL and multiple rat oral LD50. Data sources were selected according to the hierarchy listed in Table 3.1. Toxicity data were selected according to type of exposure, species, and route according to the hierarchies stated in Sections 3.3.1, 3.3.2, and evaluated using factors in Tables 3.2, 3.3, and 3.4. The most recent rat oral LD50 was selected as the TEEL-3 basis. TEEL-2 values were calculated according to Table 3.5. The WEEL-STEL was selected as the TEEL-1.
• TEEL-1 = WEEL-STEL (1 ppm)
• TEEL-2 = TEEL-3/6
• TEEL-3 = rat oral LD50 (339 mg/kg)
This review generated TEEL values consistent with those in Rev. 29A.
• TEEL-1 = WEEL-STEL (1 ppm)
• TEEL-2 = TEEL-3/6
• TEEL-3 = rat oral LD50 (339 mg/kg)
This review generated TEEL values consistent with those in Rev. 29A.
References
https://cameochemicals.noaa.gov/chemical/2367
https://tera.org/OARS/
IARC Working Group on the Evaluation of Carcinogenic Risks to Humans. Some Chemicals that Cause Tumours of the Kidney or Urinary Bladder in Rodents and Some Other Substances. Lyon (FR): International Agency for Research on Cancer; 1999. (IARC Monographs on the Evaluation of Carcinogenic Risks to Humans, No. 73.) Allyl Isothiocyanate. Available from: https://www.ncbi.nlm.nih.gov/books/NBK402129/
https://pubchem.ncbi.nlm.nih.gov/compound/Allyl-isothiocyanate