ABSTRACT
Note: According to Chevron Phillips Company’s (2000) product literature, 97.0% 1-octene contains the following components: 1,1-dichloroethylene (≤ 2.2 wt %), cis-and trans-2-octene (≤ 0.3 wt %), paraffins (≤ 0.3 wt %), carbonyls (≤ 1.0 wt %), peroxide (≤ 1.0 wt %). CASRN: 111-66-0; molecular formula: C8H16; FW: 112.22; Merck Index: 12, 1807 Physical state, color, and odor: Clear, colorless, flammable liquid with a mild but unpleasant hydrocarbon odor. Based on a triangle bag odor method, an odor threshold concentration of 1.0 ppbv was reported by Nagata and Takeuchi (1990). Melting point (°C): -101.7 (Weast, 1986) Boiling point (°C): 121.8 (Aguado et al., 1996) Density (g/cm3): 0.7233 at 10 °C (quoted, Chevron Phillips, 2005) 0.71492 at 20 °C, 0.71085 at 25 °C (Dreisbach, 1959) Diffusivity in water (x 10-5 cm2/sec): 0.68 at 20 °C using method of Hayduk and Laudie (1974) Dissociation constant, pKa: >14 (Schwarzenbach et al., 1993) Flash point (°C): 12.8 (Chevron Phillips Company, 2000) 21 (open cup, NFPA, 1984) Lower explosive limit (%): 0.7 (Chevron Phillips Company, 2005) Upper explosive limit (%): 6.8 (Chevron Phillips Company, 2005) Entropy of fusion (cal/mol⋅K): 21.35 (McCullough et al., 1957) Heat of fusion (kcal/mol): 3.660 (McCullough et al., 1957) Henry’s law constant (atm⋅m3/mol): 0.952 at 25 °C (Hine and Mookerjee, 1975)
46.61 at 25 °C (Nakahara et al., 1990) Ionization potential (eV): 9.43 (Lias, 1998) Soil organic carbon/water partition coefficient, log Koc: Unavailable because experimental methods for estimation of this parameter for aliphatic hydrocarbons are lacking in the documented literature Octanol/water partition coefficient, log Kow: 2.79 (Coates et al., 1985) 4.72 at 25 °C (generator column-RPLC, Schantz and Martire, 1987) 4.88 (generator column-HPLC/GC, Wasik et al., 1981) Solubility in organics: Soluble in acetone, benzene, and chloroform (Weast, 1986). Miscible with alcohol, ether (Windholz et al., 1983), and many aliphatic hydrocarbons. Solubility in water: 3.6 mg/L at 23 °C (Coates et al., 1985) 2.7 mg/kg at 25 °C (shake flask-GC, McAuliffe, 1966) 36.5 µmol/L at 25.0 °C (generator column-HPLC/GC, Wasik et al., 1981) In 10-3 M nitric acid: 0.239, 0.197, and 0.153 mM at 20, 25, and 30 °C, respectively (shake flask-
titration, Natarajan and Venkatachalam, 1972) 42.7 mM at 60 °C (multiple headspace extraction-GC, Chai et al., 2005) Vapor density: 4.59 g/L at 25 °C, 3.87 (air = 1) Vapor pressure (mmHg): 17.4 at 25 °C (Wilhoit and Zwolinski, 1971) 862.1 at 125.4 °C (de Haan et al., 1997) Environmental fate: Biological. Biooxidation of 1-octene may occur yielding 7-octen-1-ol, which may oxidize to 7octenoic acid (Dugan, 1972). Photolytic. Atkinson and Carter (1984) reported a rate constant of 8.1 x 10-18 cm3/molecule⋅sec for the reaction of 1-octene and OH radicals in the atmosphere. Chemical/Physical. The reaction of ozone and OH radicals with 1-octene was studied in a flexible outdoor Teflon chamber (Paulson and Seinfeld, 1992). 1-Octene reacted with ozone producing heptanal, a thermally stabilized C7 biradical, and hexane at yields of 80, 10, and 1%, respectively. With OH radicals, only 15% of 1-octene was converted to heptanal. In both reactions, the remaining compounds were tentatively identified as alkyl nitrates (Paulson and Seinfeld, 1977). Grosjean et al. (1996) investigated the atmospheric chemistry of 1-octene with ozone and an ozone-nitrogen oxide mixture under ambient conditions. The reaction of 1-octene and ozone in the dark yielded formaldehyde, hexanal, heptanal, cyclohexanone, and a compound tentatively identified as 2-oxoheptanal. The sunlight irradiation of 1-octene with ozone-nitrogen oxide yielded the following carbonyls: formaldehyde, acetaldehyde, propanal, 2-butanone, butanal, pentanal, glyoxal, hexanal, heptanal, and pentanal. Chemical/Physical. Complete combustion in air yields carbon dioxide and water.
