ABSTRACT
Water Solubility (g/m3 or mg/L 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): 3.11 (Lu et al. 1978) 10.03 (shake flask-HPLC/UV, Banerjee et al. 1980) 6.56 (selected average, Pearlman et al. 1984) 4.22* (generator column-GC, measured range 4-39.8°C, Doucette & Andren 1988a) S/(mol/L) = 8.32 × 10-6 exp(0.041·t/°C); temp range 4-40°C (generator column-GC/ECD, Doucette & Andren
1988a); or log x = –1558/(T/K) – 1.135; temp range 4-40°C (generator column-GC/ECD, Doucette & Andren 1988a) 3.36 (calculated-TSA, Dickhut et al. 1994) 4.30 (computed-expert system SPARC, Kollig 1995) 4.75* ± 0.22 (generator column-HPLC/UV, Shiu et al. 1997) 4.69 ± 0.18 (shake flask-GC, Shiu et al. 1997) 2.43 (calculated-molar volume, mp and mobile order thermodynamics, Ruelle Kesselring 1997) 17.21; 62.49 (supercooled liquid SL, quoted lit. average; calculated-SOFA-Solubility parameters for Fate Analysis
model, Govers & Krop 1998) ln x = –1.6385 – 3842.2/(T/K); temp range 5-50°C (regression eq. of literature data, Shiu & Ma 2000)
O
temperatures designated * are compiled at the end of this section): 0.276* (gas saturation, extrapolated-Antoine eq. from exptl. data, measured temp range, 30-70°C, Hansen
& Eckert 1986) 0.506* (26°C, gas saturation exptl. data, measured range 49-74°C, Sato et al. 1986) 0.466 (gas saturation-GC, extrapolated-Antoine eq. derived from exptl. data, temp range 49-74°C,
Sato et al. 1986) 0.35* (gas saturation-GC, measured range 25-125°C Rordorf 1986, 1989) 2.026 (extrapolated liquid value PL, Antoine eq., Stephenson & Malanowski 1987) log (PL/kPa) = 5.8968 – 1851.27/(–82.64 + T/K); temp range 403-559 K (Antoine eq., Stephenson & Malanowski
1987) 0.40 (gas saturation, estimated from extrapolated vapor pressure vs. halogen substitution no. plot,
Rordorf et al. 1990) log (P/mmHg)=17.6646 – 3.1989 × 103/(T/K) – 3.3346·log(T/K) + 6.0686 × 10-10·(T/K) + 4.4676 × 10-7·(T/K)2;
temp range 356-838 K (vapor pressure eq., Yaws et al. 1994) 0.360 (computed-expert system SPARC, Kollig 1995) 0.708; 0.123 (supercooled liquid PL, quoted exptl. or exptl. average; calculated-SOFA model (Solubility para-
meters of Fate Analysis model), Govers & Krop 1998) log (P/Pa) = 13.17192 – 4083/(T/K); temp range 5-50°C (regression eq. from literature data, Shiu & Ma 2000) 0.429 (gas saturation-HPLC/fluorescence, de Seze et al. 2000) 0.398* (25.2°C, Knudsen effusion method, measured range 20.2-45°C Li et al. 2002) ln (P/Pa) = 33.54 – 10313/(T/K); temp range 298-398 K (regression eq. of Rordorf 1989 data, Li et al. 2002 2004) ln (P/Pa) = (32.203 ± 0.576) – (9880.4 ± 176)/(T/K); temp range 295-318 K (Knudsen effusion technique,
Li et al. 2004)
Henry’s Law Constant (Pa m3/mol at 25°C): 14.16 (calculated-P/C with selected values) 14.20 (computed-expert system SPARC, Kollig 1995) 21.38, 13.80 (calculated-P/C, Govers & Krop 1998)
Octanol/Water Partition Coefficient, log KOW at 25°C or as indicated. Additional data at other temperatures designated * are compiled at the end of this section: 4.12 (HPLC-RT correlation, Veith et al. 1979a) 4.12 (Hansch & Leo 1979) 4.17 (shake flask-HPLC/UV, Banerjee et al. 1980) 3.91, 4.12, 4.18; 3.96, 4.10, 4.17 (HPLC-RT, linear regressions; quadratic regressions, Sarna et al. 1984) 3.92 (re-evaluated HPLC-RT data, Burkhard & Kuehl 1986) 4.31 (generator column-GC/ECD, both phases, Doucette & Andren 1987) 3.86 (HPLC-RT correlation, Doucette & Andren 1988b) 4.21, 3.81 (shake flask-HPLC, TLC-RT correlation, De Voogt et al. 1990) 4.12 (recommended, Sangster 1993) 4.12 (recommended, Hansch et al. 1995) 4.27 (generator column-HPLC/UV, Shiu et al. 1997) 4.273* (shake flask-HPLC/UC, measured SO and SW, Shiu et al. 1997) 4.09 ± 0.19, 4.12 ± 0.63; 4.12 (HPLC-k′ correlation: ODS-65 column, Diol-35 column; quoted lit average value,
Helweg et al. 1997)
Octanol/Air Partition Coefficient, log KOA:
Bioconcentration Factor, log BCF: 3.13 (fathead minnow, 28 d exposure, Veith et al. 1979b) 3.13, 2.80 (quoted exptl., calculated-KOW, Mackay 1982) 3.13, 3.13 (quoted exptl., calculated-MCI χ, Sabljic 1987)
OW 3.68; 4.08 (lipid wt basis, quoted exptl.; calculated-SOFA model, Govers & Krop 1998)
Sorption Partition Coefficient, log KOC: 3.80 (computed-KOW, Kollig 1995) 4.15 (humic acid, HPLC-k′ correlation, Nielsen et al. 1997) 3.45 (sediment/water, calculated-SOFA model, Govers & Krop 1998) 3.84 (soil-pore-water partition coeff. for Askov soil, a Danish agricultural soil, Sverdrup et al. 2002)
Environmental Fate Rate Constants, k, or 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 see reference: kOH = 3.4 × 10-11 cm3 molecule-1 s-1 corresponding to an atmospheric lifetime of about 8 h (Atkinson 1987a) kOH = 3.3 × 10-11 cm3 molecule-1 s-1 (Atkinson 1987b) t½ = 1.9-19 h based on estimated rate constant with OH radicals in air (Howard 1991) kOH = 31 × 10-12 cm3 molecule-1 s-1, using a 12-h average daytime OH radical concn of 1.5 × 106 molecule
cm-3 the tropospheric lifetime was calculated to be 0.5 d (Atkinson 1991) kOH = 3.9 × 10-12 cm3 molecule-1 s-1 and with calculated tropospheric lifetime of 3.7 d; kNO3 < 7 × 10-30 cm3
molecule-1 s-1 with calculated tropospheric lifetime >7 yr and kO3 < 8 × 10-20 cm3 molecule-1 s-1 with O3 with calculated tropospheric lifetime >250 d at room temp. (Kwok et al. 1994)
kOH(exptl) = 3.9 × 10-12 cm3 molecule-1 s-1, kOH(calc) = 7.0 × 10-12 cm3 molecule-1 s-1 corresponding to a tropospheric lifetime of 3.7 d at room temp. (Kwok et al. 1995)
Hydrolysis: Biodegradation: biodegradation t½ ~168-672 h and anaerobic t½ = 672-2688 h, based on aerobic acclimated and
unacclimated groundwater die-away test data (Lee et al. 1984; quoted, Ward et al. 1986; Howard et al. 1991); nonautoclaved groundwater samples at hazardous waste site with a concentration of approximate 0.09 mg/L
are degraded by microbes at rates about 30% per week while the levels of the controls decreased only about half that rate (Lee et al. 1984).
