Methyl glutarate C7H12O4 structure – Flashcards

Flashcard maker : Blake Terry

C7H12O4 structure
Molecular Formula C7H12O4
Average mass 160.168 Da
Density 1.1±0.1 g/cm3
Boiling Point 211.2±0.0 °C at 760 mmHg
Flash Point 103.3±0.0 °C
Molar Refractivity 38.0±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 32.3±3.0 dyne/cm
Molar Volume 151.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -37 °C Alfa Aesar
      -42.5 °C Jean-Claude Bradley Open Melting Point Dataset 18650
      -37 °C Jean-Claude Bradley Open Melting Point Dataset 6904
      -37 °C Alfa Aesar B24359
      -13 °C Biosynth Q-200995
      -13 °C LabNetwork LN00195133
    • Experimental Boiling Point:

      213-215 °C Alfa Aesar
      93-95 °C Oxford University Chemical Safety Data (No longer updated) More details
      213-215 °C Alfa Aesar B24359
      103-104 °C / 14 mm (244.0814-245.4221 °C / 760 mmHg)
      LabNetwork LN00195133
    • Experimental LogP:

      0.62 Vitas-M STL146619
    • Experimental Flash Point:

      103 °C Alfa Aesar
      107 °C Oxford University Chemical Safety Data (No longer updated) More details
      103 °C Alfa Aesar
      107 °C Biosynth Q-200995
      103 °F (39.4444 °C)
      Alfa Aesar B24359
      218 °C LabNetwork LN00195133
    • Experimental Gravity:

      20 g/mL Merck Millipore 2573
      20 g/l Merck Millipore 2573, 814659
      1.09 g/mL Biosynth Q-200995
      1.087 g/mL Alfa Aesar B24359
      107 g/mL Biosynth Q-200995
    • Experimental Refraction Index:

      1.424 Alfa Aesar B24359
  • Miscellaneous
    • Stability:

      Stable. Combustible. Incompatible with acids,bases, reducing agents, oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24359
      GHS07 Biosynth Q-200995
      H315; H319; H335 Biosynth Q-200995
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200995
      Warning Biosynth Q-200995
  • Gas Chromatography
    • Retention Index (Kovats):

      1052 (estimated with error: 47) NIST Spectra mainlib_5772, replib_135198, replib_229865
      1099 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 1119400; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1100 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 125 C; CAS no: 1119400; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1102 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 1119400; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1104 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 75 C; CAS no: 1119400; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1134 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 160 C; CAS no: 1119400; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 180 C; CAS no: 1119400; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1135 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 140 C; CAS no: 1119400; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1667 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 1119400; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1690 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 1119400; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
    • Retention Index (Lee):

      189.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 1119400; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1106 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 1119400; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1107 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 1119400; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1108 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1119400; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1109 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 1119400; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1104.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 20 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 1119400; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Wilkins, A.L.; Lu, Y.; Tan, S.-T., Extractives from New Zealand honeys. 5. Aliphatic dicarboxylic acids in New Zealand rewarewa (Knightea excelsa) honey, J. Agric. Food Chem., 43, 1995, 3021-3025.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1119400; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1102 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 1119400; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
      1109.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; CAS no: 1119400; Active phase: E-301; Carrier gas: He; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Antonishin, V.I.; Gumenetsky, V.V.; Tushnitsky, O.P.; Glonti, R.I., Composition of high molecular weught oxidation products of petroleum and the method of their analysis, Pet. Chem. USSR (Engl. Transl.), 14(4), 1974, 638-640, In original 638-640.) NIST Spectra nist ri
      1139 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: -10 0C (3 min) ^ 50 0C/min -> 40 0C ^ 5 0C/min -> 290 0C (5 min); CAS no: 1119400; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Watanabe, A.; Ueda, Y.; Higuchi, M.; Shiba, N., Analysis of volatile compounds in beef fat by dinamic-headspace solid phase microextraction combined with gas chromatography – mass spectrometry, J. Food Sci., 73(5), 2008, 420-425.) NIST Spectra nist ri
      1135.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 1119400; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1131.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1.5 min) ^ 25 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 315 0C (35 min); CAS no: 1119400; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubatova, A.; Vermeylen, R.; Claeys, M.; Cafmeyer, J.; Maenhaut, W.; Roberts, G.; Artaxo, P., Carbonaceous aerosol characterization in the Amazon basin, Brazil: novel dicarboxylic acids and related compounds, Atmos. Environ., 34, 2000, 5037-5051.) NIST Spectra nist ri
    • Retention Index (Linear):

      1105 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 1119400; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1139.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1119400; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1140 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 1119400; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Cioni, P.L.; Morelli, I., Differences in the fragrances of pollen and different floral parts of male and female flowers of Laurus nobilis, J. Agric. Food Chem., 50, 2002, 4647-4652.) NIST Spectra nist ri
      1135 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 1119400; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1699 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 1119400; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1687 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 1119400; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 211.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 103.3±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.75
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.75
Polar Surface Area: 53 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 151.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.90
 Log Kow (Exper. database match) = 0.62
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 166.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)
 MP (exp database): -42.5 deg C
 BP (exp database): 214 deg C
 VP (exp database): 1.80E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.019e+004
 log Kow used: 0.62 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22475 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.36E-007 atm-m3/mole
 Group Method: 9.09E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.858E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.62 (exp database)
 Log Kaw used: -4.522 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.142
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0197
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1256 (weeks )
 Biowin4 (Primary Survey Model) : 4.0746 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0722
 Biowin6 (MITI Non-Linear Model): 0.9840
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0986
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 24 Pa (0.18 mm Hg)
 Log Koa (Koawin est ): 5.142
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.25E-007 
 Octanol/air (Koa) model: 3.4E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.51E-006 
 Mackay model : 1E-005 
 Octanol/air (Koa) model: 2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5605 E-12 cm3/molecule-sec
 Half-Life = 4.177 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 50.127 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.26E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec
 Kb Half-Life at pH 8: 60.458 days 
 Kb Half-Life at pH 7: 1.655 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.62 (expkow database)

 Volatilization from Water:
 Henry LC: 9.09E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8153 hours (339.7 days)
 Half-Life from Model Lake : 8.905E+004 hours (3710 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.52 77.8 1000 
 Water 39.3 360 1000 
 Soil 59.1 720 1000 
 Sediment 0.0747 3.24e+003 0 
 Persistence Time: 499 hr




 

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