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CSID:94877, http://www.bsci-ch.org/Chemical-Structure.94877.html (accessed 09:46, Oct 10, 2021) CopyCopied




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Density:
Boiling Point:
Vapour Pressure:
Enthalpy that Vaporization:
Flash Point:
Index the Refraction:
Molar Refractivity:
#H shortcut acceptors: 0
#H link donors: 0
#Freely Rotating Bonds: 0
#Rule the 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: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

log in Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 0.23 cook Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): boiling Pt (deg C): 482.98 (Adapted Stein & Brown method) melt Pt (deg C): 188.60 (Mean or load MP) VP(mm Hg,25 deg C): 1.81E-036 (Modified grain method) MP (exp database): 303.5 deg C BP (exp database): 1457 deg C Subcooled fluid VP: 2.35E-033 mm Hg (25 deg C, Mod-Grain method) Water Solubility estimate from log in Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 2.648e+004 log Kow used: 0.23 (estimated) no-melting pt equation used Water Sol calculation from Fragments: Wat sol (v1.01 est) = 3.628e+005 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law consistent (25 deg C) : Bond an approach : 2.45E-002 atm-m3/mole team Method: Incomplete Henrys LC : 1.016E-035 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log in 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): no one Probability of fast Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6502 Biowin2 (Non-Linear Model) : 0.5266 experienced Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 2.7475 (weeks-months) Biowin4 (Primary survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.1041 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic linear Model): 0.8361 all set Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): framework incompatible with present estimation method! Sorption come aerosols (25 Dec C): Vapor press (liquid/subcooled): 3.13E-031 Pa (2.35E-033 mm Hg) log Koa (Koawin est ): 0.229 Kp (particle/gas partition coef. (m3/ug)): Mackay version : 9.57E+024 Octanol/air (Koa) model: 4.16E-013 fraction sorbed to airborne particulates (phi): Junge-Pankow design : 1 Mackay version : 1 Octanol/air (Koa) model: 3.33E-011 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: overall OH Rate consistent = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation fraction sorbed come airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.3 log in Koc: 1.155 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : rate constants can NOT be estimated for this structure! Bioaccumulation approximates from log Kow (BCFWIN v2.17): log in BCF from regression-based an approach = 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 design River: 1.493 hours Half-Life from model Lake : 136.2 hours (5.673 days) remove In Wastewater Treatment: full removal: 90.51 percent total biodegradation: 0.02 percent full sludge adsorption: 0.40 percent total 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) waiting 34.2 1e+005 1000 Water 60.2 900 1000 floor 5.53 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 222 hr

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