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Density:
Boiling Point:
Vapour Pressure:
Enthalpy that Vaporization:
Flash Point:
Index the Refraction:
Molar Refractivity:
#H shortcut acceptors:
#H shortcut donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:

ACD/LogP:
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 ar Area:
Polarizability:
Surface Tension:
Molar Volume:



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Predicted data is created using the US environmental Protection Agency’s EPISuite™

log Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 0.54 boil Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): cook Pt (deg C): 499.30 (Adapted Stein & Brown method) melting Pt (deg C): 194.88 (Mean or weight MP) VP(mm Hg,25 deg C): 4.74E-018 (Modified grain method) MP (exp database): 430 deg C BP (exp database): 720 deg C Subcooled fluid VP: 2.82E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility calculation from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 2.808e+004 log in Kow used: 0.54 (estimated) no-melting pt equation used Water solar (Exper. Database match) = 2900 mg/L (25 deg C) Exper. Ref: DIXON,D & RISSMANN,E (1985) Water Sol calculation from Fragments: Wat sol (v1.01 est) = 1.3132e+005 mg/L Wat solar (Exper. Database match) = 2900.00 Exper. Ref: DIXON,D & RISSMANN,E (1985) ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law constant (25 deg C) : Bond technique : Incomplete team Method: Incomplete Henrys LC : 3.183E-023 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : deserve to Not calculation (can no calculate HenryLC) Probability of rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6793 Biowin2 (Non-Linear Model) : 0.7258 expert Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 2.8824 (weeks ) Biowin4 (Primary inspection Model) : 3.6410 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.2858 Biowin6 (MITI Non-Linear Model): 0.1663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): 0.8361 ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with present estimation method! Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 3.76E-011 Pa (2.82E-013 mm Hg) log Koa (): not easily accessible Kp (particle/gas partition coef. (m3/ug)): Mackay design : 7.98E+004 Octanol/air (Koa) model: no available portion sorbed to airborne particulates (phi): Junge-Pankow version : 1 Mackay version : 1 Octanol/air (Koa) model: not accessible 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 portion sorbed come airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may it is in resistant come atmospheric oxidation soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.3 log Koc: 1.155 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants have the right to NOT be estimated for this structure! Bioaccumulation approximates from log in Kow (BCFWIN v2.17): log BCF native regression-based an approach = 0.500 (BCF = 3.162) log in Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 3.18E-023 atm-m3/mole (calculated native VP/WS) Half-Life from design River: 2.202E+019 hours (9.174E+017 days) Half-Life from model Lake : 2.402E+020 hours (1.001E+019 days) removal In Wastewater Treatment: full removal: 1.86 percent full biodegradation: 0.09 percent complete sludge adsorption: 1.77 percent complete to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 2.92e-006 1e+005 1000 Water 37.3 360 1000 soil 62.7 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 591 hr log in Octanol-Water Partition Coef (SRC): log Kow (KOWWIN v1.67 estimate) = 0.54 boil Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): cook Pt (deg C): 499.30 (Adapted Stein & Brown method) melting Pt (deg C): 194.88 (Mean or weighted MP) VP(mm Hg,25 deg C): 4.74E-018 (Modified grain method) MP (exp database): 430 deg C BP (exp database): 720 deg C Subcooled fluid VP: 2.82E-013 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): 2.808e+004 log in Kow used: 0.54 (estimated) no-melting pt equation used Water sol (Exper. Database match) = 2900 mg/L (25 deg C) Exper. Ref: DIXON,D & RISSMANN,E (1985) Water Sol calculation from Fragments: Wat solar (v1.01 est) = 1.3132e+005 mg/L Wat solar (Exper. Database match) = 2900.00 Exper. Ref: DIXON,D & RISSMANN,E (1985) ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law continuous (25 deg C) : Bond method : Incomplete group Method: Incomplete Henrys LC : 3.183E-023 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : have the right to Not calculation (can not calculate HenryLC) Probability of fast Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6793 Biowin2 (Non-Linear Model) : 0.7258 experienced Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 2.8824 (weeks ) Biowin4 (Primary inspection Model) : 3.6410 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI straight Model) : 0.2858 Biowin6 (MITI Non-Linear Model): 0.1663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): 0.8361 ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with current estimation method! Sorption to aerosols (25 Dec C): Vapor press (liquid/subcooled): 3.76E-011 Pa (2.82E-013 mm Hg) log in Koa (): not obtainable Kp (particle/gas partition coef. (m3/ug)): Mackay version : 7.98E+004 Octanol/air (Koa) model: not available portion sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not accessible Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: as whole OH Rate constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation portion sorbed come airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant come 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 deserve to NOT be approximated for this structure! Bioaccumulation estimates from log in Kow (BCFWIN v2.17): log in BCF indigenous regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 3.18E-023 atm-m3/mole (calculated from VP/WS) Half-Life from version River: 2.202E+019 hours (9.174E+017 days) Half-Life from design Lake : 2.402E+020 hrs (1.001E+019 days) removed In Wastewater Treatment: complete removal: 1.86 percent full biodegradation: 0.09 percent total sludge adsorption: 1.77 percent total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) air 2.92e-006 1e+005 1000 Water 37.3 360 1000 floor 62.7 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 591 hr