ABSTRACT
Molar Volume (cm3/mol): 105.9 (calculated-density, Stephenson & Malanowski 1987; Ruelle & Kesselring 1997) 96.2 (calculated-Le Bas method at normal boiling point)
Enthalpy of Vaporization, ∆HV (kJ/mol): 19.121, 21.297 (25°C, bp, Riddick et al. 1986)
Enthalpy of Fusion, ∆Hfus (kJ/mol): 4.540 (Dreisbach 1959; Riddick et al. 1986)
Entropy of Fusion, ∆Sfus (J/mol K): Fugacity Ratio at 25°C, F: 1.0
Water Solubility (g/m3 or mg/L at 25°C): 48.9 (shake flask-GC at atmospheric pressure, McAuliffe 1963, 1966)
Vapor Pressure (Pa at 25°C or as indicated and reported temperature dependence equations. Additional data at other temperatures designated * are compiled at the end of this section.): 101783* (–11.609°C, static method-manometer, measured range –85.5 to –11.609°C, Aston et al. 1940) 101325* (–11.7°C, summary of literature data, temp range –109.2 to –11.7°C, Stull 1947) 348100 (calculated from determined exptl. data, Dreisbach 1959) log (P/mmHg) = 6.74808 – 882.80/(240.0 + t/°C); temp range –75 to 30°C (Antoine eq. for liquid state, Dreisbach
1959) 357000 (interpolated-Antoine eq., temp range –86.57 to 18.88°C, Zwolinski & Wilhoit 1971) log (P/mmHg) = 6.91048 – 946.35/(246.68 + t/°C); temp range –86.57 to 18.88°C (Antoine eq., Zwolinski &
Wilhoit 1971) log (P/mmHg) = [–0.2185 × 5084.4/(T/K)] + 7.250; temp range –115 to –34°C (Antoine eq., Weast 1972-73) log (P/mmHg) = [–0.2185 × 5416.2/(T/K)] + 7.349085; temp range –109.5 to 137.5°C (Antoine eq., Weast
1972-73) 312486, 313702* (21.07, 21.22°C, vapor-liquid equilibrium, measured range 4.580-71.17°C, Steele et al. 1976) 356600 (extrapolated-Antoine eq., temp range –87 to 7°C, Dean 1985, 1992) log (P/mmHg) = 6.90148 – 946.35/(246.68 + t/°C); temp range –87 to 7°C (Antoine eq., Dean 1985, 1992) log (P/kPa) = 6.00272 – 947.54/(248.87 + t/°C); temp range not specified (Antoine eq., Riddick et al. 1986) 351130 (interpolated-Antoine eq.-III, Stephenson & Malanowski 1987)
L Malanowski 1987)
log (PL/kPa) = 7.83572 – 1470.08/(3.99 + T/K); temp range 121-187 K (Antoine eq.-II, Stephenson & Malanowski 1987)
log (PL/kPa) = 5.93028 – 907.164/(–30.14 + T/K); temp range 263-306 K (Antoine eq.-III, Stephenson & Malanowski 1987)
log (PL/kPa) = 6.26924 – 1102.296/(–2.12 + T/K); temp range 301-366 K (Antoine eq.-IV, Stephenson & Malanowski 1987)
log (PL/kPa) = 6.95371 – 1648.648/(77.939 + T/K); temp range 361-408 K (Antoine eq.-V, Stephenson & Malanowski 1987)
log (P/mmHg) = 31.2541 – 1.9532 × 103/(T/K) – 8.806·log (T/K) + 8.9246 × 10-11·(T/K) + 5.7501 × 10-6·(T/K)2; temp range 114-408 K (vapor pressure eq., Yaws 1994)
Henry’s Law Constant (Pa m3/mol at 25°C): 118640 (converted from 1/KAW = CW/CA reported as exptl., Hine & Mookerjee 1975) 100980, 22090 (calculated-group contribution, bond contribution, Hine & Mookerjee 1975) 120000 (calculated-P/C, Mackay & Shiu 1981) 116700 (calculated-vapor-liquid equilibrium (VLE) data, Yaws et al. 1991)
Octanol/Water Partition Coefficient, log KOW: 2.76 (shake flask-GC, Leo et al. 1975) 2.76 (recommended, Sangster 1993) 2.76 (recommended, Hansch et al. 1995)
Octanol/Air Partition Coefficient, log KOA:
Bioconcentration Factor, log BCF:
Sorption Partition Coefficient, log KOC:
Environmental Fate Rate Constants, k and Half-Lives, t½: Volatilization: Photolysis: Oxidation: rate constant k, for gas-phase second order rate constants, kOH for reaction with OH radical, kNO3
with NO3 radical and kO3 with O3 or as indicated, *data at other temperatures and/or the Arrhenius expression see reference: kOH*(exptl) = 1.42 × 1012 cm3 mol-1 s-1, kOH(calc) = 1.31 × 1012 cm3 mol-1 s-1 at 297 K, measured range
297-499 K (flash photolysis-kinetic spectroscopy, Greiner 1970) kOH = 1.28 × 109 L mol-1 s-1 at 300 K (Greiner 1967; quoted, Altshuller & Bufalini 1971) kOH = (2.52 ± 0.05) × 10-12 cm3 molecule-1 s-1 at 300 K (relative rate method, Darnall et al. 1978) kO3 = 2.0 × 10-23 cm3 molecule-1 s-1 at 298 K, temp range 298-323 K (Atkinson & Carter 1984) kOH = (2.29 ± 0.06) × 10-12 cm3 molecule-1 s-1 at room temp. (relative rate, Atkinson et al. 1984c) kOH = (2.34 ± 0.33) × 10-12 cm3 molecule-1 s-1 at (24.6 ± 0.4)°C (Edney et al. 1986) kOH* = 2.34 × 10-12 cm3 molecule-1 s-1 at 298 K (recommended, Atkinson 1989) kOH = 2.34 × 10-12 cm3 molecule-1 s-1 at 298 K, kNO3 = 9.7 × 10-17 cm3 molecule-1 s-1 at 296 K (recommended,
Atkinson 1990) kNO3* = (1.10 ± 0.2) × 10-16 cm3 molecule-1 s-1 at 298 K, measured range 298-523 K, atmospheric t½ = 1750
h during the night at room temp. (discharge flow system, Bagley et al. 1990) kOH = 7.38 × 10-13 cm3 molecule-1 s-1, kNO3 = 6.50 × 10-17 cm3 molecule-1 s-1 (Sabljic & Güsten 1990) kNO3 = 9.8 × 10-17 cm3 molecule-1 s-1 at 296 K (Atkinson 1991) kOH = 2.34 × 10-12 cm3 molecule-1 s-1 and an estimated lifetime was 59 h (Altshuller 1991) kNO3(exptl) = 9.8 × 10-17 cm3 molecule-1 s-1, kNO3(recommended) = 9.9 × 10-17 cm3 molecule-1 s-1, kNO3(calc)
= 7.90 × 10-17 cm3 molecule-1 s-1, at 296 ± 2 K (relative rate method, Aschmann & Atkinson 1995) kOH* = 2.19 × 10-12 cm3 molecule-1 s-1, kNO3* = 10.6 × 10-17 cm3 molecule-1 s-1 at 298 K (recommended,
Atkinson 1997) Hydrolysis:
Biotransformation: Bioconcentration, Uptake (k1) and Elimination (k2) Rate Constants or Half-Lives:
Half-Lives in the Environment: Air: atmospheric t½ = 1750 h due to reaction with NO3 radical during the night at room temp., and t½ = 82 h
for reaction with OH radical (Bagley et al. 1990); atmospheric lifetime was estimated to be 59 h, based on a photooxidation rate constant k = 2.34 × 10-12 cm3
molecule-1 s-1 in summer daylight with OH radical (Altshuller 1991).
