PAC Database - Detailed Chemical Data
Chemical Identity
| Chemical | CAS# | UN# | Health Code Numbers | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Octanethiol, 1- | 111-88-6 | 3023 |
16.01
16.02
4.11
11.00
4.07
7.01
4.06
4.01
11.01
|
|||||||||
| Formula | Synonyms | |||||||||||
| C8.H18.S | 2-METHYL-2-HEPTHANETHIOL, MERCAPTAN DE TERT-OCTYLE (DOT FRENCH), N-OCTANETHIOL, N-OCTYL MERCAPTAN, N-OCTYLTHIOL, OCTYL MERCAPTAN, OCTYLTHIOL, TER-OCTILMERCAPTANO (DOT SPANISH), TERT-OCTYL MERCAPTAN, TERT-OCTYLMERCAPTAN (DOT FRENCH), 1-MERCAPTOOCTANE, 1-OCTYL MERCAPTAN, 1-OCTYLTHIOL, 2-MÉTHYL-2-HEPTANETHIOL (DOT FRENCH), 2-METIL-2-HEPTANOTIOL (DOT SPANISH) | |||||||||||
Physical Properties
| Mol Wt | State | MP (°C) | BP (°C) | VP (Hg) | VP (°C) | SG | LEL (ppm) |
|---|---|---|---|---|---|---|---|
| 146.21 | L | 198.1 | 0.4245 | 25 | 0.8433 @ 20°C |
PAC Values
| PAC-1 | PAC-2 | PAC-3 |
|---|---|---|
| 0.27 | 3.0 | 480 |
| PAC-1 | PAC-2 | PAC-3 |
|---|---|---|
| 0.045 | 0.50 | 80 |
Technical Basis
A review of available sources identified rat and rabbit toxicity data (LD50, LC50) for various routes (oral, dermal, inhalation). 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 rat LC50 source could not be verified, therefore it was determined to not be credible (Section 3.3.1). Two available rat oral LD50 were compared; the 1981 study (LD50 = 2436 mg/kg) included both female and male rats with four dose levels while the 1978 study (2000 mg/kg) included male rats with three dose levels. Considered these factors, analyst selected the 1981 rat oral LD50 as the TEEL-3 basis (Section 3.3.1). The REL-C was selected as the TEEL-2. The TEEL-1 value was derived according to Table 3.5.
• TEEL-1 = TEEL-2/11
• TEEL-2 = REL-C (3 mg/m3)
• TEEL-3 = Rat oral LD50 (2436 mg/kg)
This review generated TEEL-3 values inconsistent with Rev. 29A. The Rev. 29A and current TEEL-3 basis are both rat oral LD50, however, the current dose (2436 mg/kg) is less conservative, but from a more comprehensive study, than the dose used in Rev. 29A (2000 mg/kg). In addition to being the more current study (1981 vs. 1978), the selected study was more comprehensive, including four vs. three dose levels, in addition to both female and male rats. The Rev. 29A and current TEEL-2 and TEEL-1 values, methodology, and source are consistent.
• TEEL-1 = TEEL-2/11
• TEEL-2 = REL-C (3 mg/m3)
• TEEL-3 = Rat oral LD50 (2436 mg/kg)
This review generated TEEL-3 values inconsistent with Rev. 29A. The Rev. 29A and current TEEL-3 basis are both rat oral LD50, however, the current dose (2436 mg/kg) is less conservative, but from a more comprehensive study, than the dose used in Rev. 29A (2000 mg/kg). In addition to being the more current study (1981 vs. 1978), the selected study was more comprehensive, including four vs. three dose levels, in addition to both female and male rats. The Rev. 29A and current TEEL-2 and TEEL-1 values, methodology, and source are consistent.
References
Chemical information: https://pubchem.ncbi.nlm.nih.gov/compound/1-Octanethiol
REL-C: https://ilv.ifa.dguv.de/limitvalues/45722
Rat oral LD50: See “Acute Toxicity: oral” section; https://echa.europa.eu/registration-dossier/-/registered-dossier/19727