ABSTRACT
BUTYLBENZENE Synonyms: AI3-00119; 1-BB; n-BB; BRN 1903395; Butylbenzene; 1-Butylbenzene; n-Butylbenzene; n-BuBz; EINECS 203-209-7; NSC 8465; 1-Phenylbutane; 1-Phenyl-n-butane UN 2709.
Note: According to Chevron Phillips Company’s (2004) product literature, 99.0-99.4% butylbenzene contains the following components: isobutylbenzene (0.2 wt %) and other alkylbenzenes (0.4 wt %). CASRN: 104-51-8; DOT: 2709; molecular formula: C10H14; FW: 134.22; RTECS: CY9070000; Merck Index: 12, 1584 Physical state, color, and odor: Clear, colorless, liquid with a faint petroleum or gasoline-like odor similar to that of npropylbenzene. Nagata and Takeuchi (1990) reported an odor threshold concentration 8.5 ppbv. Melting point (°C): -88 (Weast, 1986) Boiling point (°C): 183.31 (Wilhoit and Zwolinski, 1971) Density (g/cm3): 0.86126 at 20.00 °C, 0.85223 at 30.00 °C (Al-Kandary et al., 2006) 0.85625 at 25 °C (Resa et al., 2001a) 0.8355 at 49.99 °C, 0.8150 at 74.98 °C, 0.7941 at 99.97 °C (measured along saturation line, Steele
et al., 2002a) 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): 71 (open cup, Windholz et al., 1983) 59 (Aldrich, 1990) Lower explosive limit (%): 0.8 (Sax and Lewis, 1987) Upper explosive limit (%): 5.8 (Sax and Lewis, 1987) Henry’s law constant (x 10-3 atm⋅m3/mol): 5.35, 8.17, 11.0, 16.7, and 21.4 at 10, 15, 20, 25, and 30 °C, respectively (headspace-GC, Perlinger
et al., 1993) 12.7 at 45.00 °C, 14.1 at 50.00 °C, 15.7 at 55.00 °C, 17.3 at 60.00 °C, 18.9 at 65.00 °C, 22.2 at
70.00 °C, 26.1 at 80.00 °C (static headspace-GC, Park et al., 2004)
39.6 at 20 °C (Demond and Lindner, 1993) 35.80 at 20 °C, 35.39 at 40 °C, 34.46 at 60 °C, 33.00 at 80 °C (Jasper and Seitz, 1959) Ionization potential (eV): 8.69 ± 0.01 (Franklin et al., 1969) Soil organic carbon/water partition coefficient, log Koc: 3.39 (Schwarzenbach and Westall, 1981) 3.40 (estuarine sediment, Vowles and Mantoura, 1987) Octanol/water partition coefficient, log Kow: 4.6 (average of 16 measurements using HPLC, Klein et al., 1988) 4.29 at 25.0 °C (shake flask-HPLC, Brooke et al., 1990; generator column-RPLC, Schantz and
Martire, 1987) 4.377 at 25.0 °C (shake flask-GLC, de Bruijn et al., 1989; shake flask-HPLC, Brooke et al., 1990) 4.26 (Camilleri et al., 1988; Hansch and Leo, 1979) 4.28 at 25.00 °C (generator column-HPLC, Tewari et al., 1982; generator column-HPLC/GC,
Wasik et al., 1981, 1983) 4.18 (estimated from water solubility correlation, Bruggeman et al., 1982) 4.34 at 25.0 °C (generator column-RPLC, Schantz and Martire, 1987) 4.44 (estimated from HPLC capacity factors, Hammers et al., 1982) Solubility in organics: Miscible with alcohol, benzene, ether (Windholz et al., 1983), and many other organic solvents Solubility in water: At 25.0 °C: 11.8 mg/L; 7.09 mg/L artificial seawater (shake flask-GC, Sutton and Calder, 1975) 1.26 mg/L solution at 25.0 °C (shake flask-UV spectrophotometry, Andrews and Keefer, 1950a) 132 µmol/L at 25.0 °C (headspace-GLC, Massaldi and King, 1973) In µmol/L (°C): 99.4 (7.0), 96.7 (10.0), 97.9 (12.5), 96.6 (15.0), 97.9 (17.5), 101.8 (20.0), 102.5
(25.0), 108.6 (30.0), 114.7 (35.0), 123.4 (40.0), 141.1 (45.0) (coupled-column-LC, Owens et al., 1986)
434 µmol/L at 25.0 °C (generator column-HPLC, Tewari et al., 1982) 15.4 and 17.7 mg/L at 25 °C (shake flask-fluorescence, Mackay and Shiu, 1977) 64.2 µmol/L in 0.5 M NaCl at 25 °C (Wasik et al., 1984) 103 µmol/L at 25 °C (generator column-HPLC/GC, Wasik et al., 1981, 1983) 50.0 mg/L at 25 °C (shake flask-UV spectrophotometry, Klevens, 1950) 1.77 x 10-6 at 25 °C (mole fraction, inert gas stripping-GC, Li et al., 1993) In mM: 0.0860 at 0.5 °C, 0.0855 at 5.00 °C, 0.0843 at 15.00 °C, 0.0913 at 25.00 °C, 0.108 at
35.00 °C, 0.131 at 45.00 °C, 0.156 at 55.00 °C (HPLC, Dohányosová et al., 2001) Vapor density: 5.49 g/L at 25 °C, 4.63 (air = 1) Vapor pressure (mmHg): 1.09 at 25.00 °C (Růžička et al., 1994) Environmental fate: Biological. Butylbenzene is subject to cometabolism. The reported oxidation product is phenylacetic acid (Pitter and Chudoba, 1990).
