ABSTRACT
CASRN: 106-99-0; DOT: 1010; DOT label: Flammable liquid; molecular formula: C4H6; FW: 54.09; RTECS: EI9275000; Merck Index: 12, 1534 Physical state, color, and odor: Colorless gas with a mild, aromatic or gasoline-like odor. Experimentally determined detection and recognition odor threshold concentrations were 1.0 mg/m3 (0.45 ppmv) and 2.4 mg/m3 (1.1 ppmv), respectively (Hellman and Small, 1974). Melting point (°C): -108.9 (Weast, 1986) Boiling point (°C): -4.4 (Weast, 1986) -4.50 (quoted, Howard, 1989) Density (g/cm3): 0.6211 at 20 °C and 0.6149 at 25 °C (saturation pressure, Dreisbach, 1959) 0.6789 at 25 °C (Hayduk and Minhas, 1987) Diffusivity in water (x 10-5 cm2/sec): 0.95 at 20 °C using method of Hayduk and Laudie (1974) Dissociation constant, pKa: >14 (Schwarzenbach et al., 1993) Flash point (°C): -76 (NIOSH, 1997) Lower explosive limit (%): 2.0 (NIOSH, 1997) Upper explosive limit (%): 12.0 (NIOSH, 1997) Heat of fusion (kcal/mol): 1.908 (Dean, 1987) Henry’s law constant (x 10-2 atm⋅m3/mol): 6.3 at 25 °C (Hine and Mookerjee, 1975) Interfacial tension with water (dyn/cm at 22 °C): 67 (estimated, CHRIS, 1984) Ionization potential (eV): 9.18 (Krishna and Gupta, 1970)
oc 2.08 (calculated, Mercer et al., 1990) Octanol/water partition coefficient, log Kow: 1.99 (Hansch and Leo, 1979) Solubility in organics: In n-heptane (mole fraction): 0.668, 0.360, and 0.210 at 4.00, 25.00, and 50.00 °C, respectively (Hayduk and Minhas, 1987) Solubility in water: 735 mg/kg at 25 °C (shake flask-GC, McAuliffe, 1966) At 37.8 °C , the mole fraction solubilities at 517 and 1,034 mmHg are 8 x 10-5 and 1.6 x 10-4,
respectively (Reed and McKetta, 1959) 11 mM at 25 °C and 520 mmHg (Fischer and Ehrenberg, 1948) 6.8 x 10-4 mole fraction at 4.00 °C (constant flow-volumetric, Hayduk and Minhas, 1987) Vapor density: 2.29 g/L at 25 °C, 1.87 (air = 1) Vapor pressure (mmHg): 1,880 at 21.29 °C (cell and transducer system, Steele et al., 1976) 1,085 at 5.00 °C, 2,112 at 25.00 °C (equilibrium cell, Flebbe et al., 1982) 2,105 at 25 °C (Wilhoit and Zwolinski, 1971) Environmental fate: Surface Water. The estimated volatilization half-life of 1,3-butadiene in a model river 1 m deep, flowing 1 m/sec and a wind speed of 3 m/sec is 3.8 h (Lyman et al., 1982). Photolytic. The following rate constants were reported for the reaction of 1,3-butadiene and OH radicals in the atmosphere: 6.9 x 10-11 cm3/molecule·sec (Atkinson et al., 1979) and 6.7 x 10-11 cm3/molecule·sec (Sabljić and Güsten, 1990). Atkinson and Carter (1984) reported a rate constant of 6.7-8.4 x 10-11 cm3/molecule·sec for the reaction of 1,3-butadiene and ozone in the atmosphere. Photooxidation reaction rate constants of 2.13 x 10-13 and 7.50 x 10-18 cm3/molecule·sec were reported for the reaction of 1,3-butadiene and NO3 (Benter and Schindler, 1988; Sabljić and Güsten, 1990). The half-life in air for the reaction of 1,3-butadiene and NO3 radicals is 15 h (Atkinson et al., 1984a). Chemical/Physical. Will polymerize in the presence of oxygen if no inhibitor is present (Hawley, 1981). Exposure limits: Potential occupational carcinogen. NIOSH REL: IDLH 2,000 ppm; OSHA PEL: TWA 1,000 ppm (2,200 mg/m3); ACGIH TLV: TWA 2 ppm (adopted). Symptoms of exposure: An asphyxiant. Inhalation may cause hallucinations, distorted perception, and eye, nose, and throat irritation. At high concentrations drowsiness, lightheadedness, and narcosis may occur (Patnaik, 1992). Contact of liquid with skin may result in frostbite (NIOSH, 1997). Toxicity: LC50 (inhalation) for mice 270 gm/m3/2-h, rats 285 gm/m3/4-h (quoted, RTECS, 1985). Source: Schauer et al. (2001) measured organic compound emission rates for volatile organic
from the residential (fireplace) combustion of pine, oak, and eucalyptus. The gas-phase emission rate of 1,3-butadiene was 177 mg/kg of pine burned. Emission rates of 1,3-butadiene were not measured during the combustion of oak and eucalyptus. Uses: Synthetic rubbers and elastomers (styrene-butadiene, polybutadiene, neoprene); organic synthesis (Diels-Alder reactions); latex paints; resins; chemical intermediate.
