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CSID:59627, http://www.invernessgangshow.net/Chemical-Structure.59627.html (accessed 04:39, Oct 14, 2021) CopyCopied




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Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy that Vaporization:
Flash Point:
Index that Refraction: 1.437
Molar Refractivity: 15.8±0.3 cm3
#H link acceptors: 7
#H link donors: 0
#Freely Rotating Bonds: 2
#Rule the 5 Violations: 0

ACD/LogP: 0.62
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: 101 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 60.5±3.0 cm3



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Predicted data is generated using the US eco-friendly Protection Agency’s EPISuite™

log Octanol-Water Partition Coef (SRC): log Kow (KOWWIN v1.67 estimate) = -0.60 cook Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): cook Pt (deg C): 547.17 (Adapted Stein & Brown method) melting Pt (deg C): 230.98 (Mean or weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified grain method) Subcooled fluid VP: 1.72E-009 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): 1.476e+005 log in Kow used: -0.60 (estimated) no-melting pt equation used Water Sol calculation from Fragments: Wat solar (v1.01 est) = 2.1856e+005 mg/L ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law consistent (25 deg C) : Bond an approach : Incomplete group Method: 2.45E-002 atm-m3/mole Henrys LC : 1.011E-017 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : have the right to Not calculation (can not calculate HenryLC) Probability of rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6961 Biowin2 (Non-Linear Model) : 0.8138 expert Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 2.9605 (weeks ) Biowin4 (Primary survey Model) : 3.6919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI direct Model) : 0.3908 Biowin6 (MITI Non-Linear Model): 0.3561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic linear Model): 0.8361 all set Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with existing estimation method! Sorption to aerosols (25 Dec C): Vapor push (liquid/subcooled): 2.29E-007 Pa (1.72E-009 mm Hg) log in Koa (): not obtainable Kp (particle/gas partition coef. (m3/ug)): Mackay design : 13.1 Octanol/air (Koa) model: no available portion sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay design : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: all at once OH Rate constant = 0.4900 E-12 cm3/molecule-sec Half-Life = 21.829 work (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation fraction sorbed come airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed portion may it is in resistant come atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.181 log in Koc: 0.913 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 native regression-based technique = 0.500 (BCF = 3.162) log in Kow used: -0.60 (estimated) Volatilization from Water: Henry LC: 0.0245 atm-m3/mole (estimated by team SAR Method) Half-Life from version River: 1.085 hrs Half-Life from model Lake : 98.98 hrs (4.124 days) removal In Wastewater Treatment: full removal: 90.51 percent complete biodegradation: 0.02 percent complete sludge adsorption: 0.39 percent full to Air: 90.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: massive Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 36.7 524 1000 Water 57.3 360 1000 soil 5.93 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 170 hr log in Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = -0.60 cook Pt, melting Pt, Vapor press Estimations (MPBPWIN v1.42): boiling Pt (deg C): 547.17 (Adapted Stein & Brown method) melt Pt (deg C): 230.98 (Mean or load MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified serial method) Subcooled liquid VP: 1.72E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility calculation from log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.476e+005 log in Kow used: -0.60 (estimated) no-melting pt equation provided Water Sol calculation from Fragments: Wat sol (v1.01 est) = 2.1856e+005 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law continuous (25 deg C) : Bond an approach : Incomplete team Method: 2.45E-002 atm-m3/mole Henrys LC : 1.011E-017 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : can Not estimate (can no calculate HenryLC) Probability of rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6961 Biowin2 (Non-Linear Model) : 0.8138 professional Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 2.9605 (weeks ) Biowin4 (Primary inspection Model) : 3.6919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI straight Model) : 0.3908 Biowin6 (MITI Non-Linear Model): 0.3561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): 0.8361 prepared Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): framework incompatible with present estimation method! Sorption to aerosols (25 Dec C): Vapor push (liquid/subcooled): 2.29E-007 Pa (1.72E-009 mm Hg) log Koa (): not obtainable Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.1 Octanol/air (Koa) model: no available portion sorbed to airborne particulates (phi): Junge-Pankow version : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: not easily accessible Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: in its entirety OH Rate continuous = 0.4900 E-12 cm3/molecule-sec Half-Life = 21.829 days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation fraction sorbed come airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may it is in resistant to atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.181 log Koc: 0.913 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : rate constants can NOT be estimated for this structure! Bioaccumulation approximates from log in Kow (BCFWIN v2.17): log in BCF indigenous regression-based technique = 0.500 (BCF = 3.162) log in Kow used: -0.60 (estimated) Volatilization indigenous Water: Henry LC: 0.0245 atm-m3/mole (estimated by team SAR Method) Half-Life from version River: 1.085 hrs Half-Life from version Lake : 98.98 hours (4.124 days) removal In Wastewater Treatment: total removal: 90.51 percent total biodegradation: 0.02 percent total sludge adsorption: 0.39 percent full to Air: 90.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) air 36.7 524 1000 Water 57.3 360 1000 soil 5.93 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 170 hr