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Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:

ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Surface Tension:
Molar Volume:

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

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method) Melting Pt (deg C): 188.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0 (Modified Grain method) MP (exp database): 710 deg C BP (exp database): 1600 deg C Subcooled liquid VP: 1.89E-037 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.476e+004 log Kow used: 0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4377e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) : Bond Method : 2.45E-002 atm-m3/mole Group Method: Incomplete Henrys LC : not available Log Octanol-Air Partition Coefficient (25 deg C) : Log Kow used: 0.23 (KowWin est) Log Kaw used: 0.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6822 Biowin2 (Non-Linear Model) : 0.7424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8957 (weeks ) Biowin4 (Primary Survey Model) : 3.6496 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3036 Biowin6 (MITI Non-Linear Model): 0.1917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 2.52E-035 Pa (1.89E-037 mm Hg) Log Koa (Koawin est ): 0.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+029 Octanol/air (Koa) model: 4.16E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 3.33E-011 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.3 Log Koc: 1.155 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.23 (estimated) Volatilization from Water: Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.224 hours Half-Life from Model Lake : 111.6 hours (4.651 days) Removal In Wastewater Treatment: Total removal: 90.51 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.40 percent Total to Air: 90.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 38.1 1e+005 1000 Water 55.6 360 1000 Soil 6.22 720 1000 Sediment 0.103 3.24e+003 0 Persistence Time: 182 hr

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