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CSID:23016, http://www.6294.org/Chemical-Structure.23016.html (accessed 10:02, Nov 5, 2021) CopyCopied




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Density:
Boiling Point: 172.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±0.0 kJ/mol
Flash Point:
Index the Refraction:
Molar Refractivity:
#H link acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule the 5 Violations: 0

ACD/LogP: 4.34
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: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

log Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 2.28 boiling Pt, melt Pt, Vapor push Estimations (MPBPWIN v1.42): cook Pt (deg C): 570.46 (Adapted Stein & Brown method) melt Pt (deg C): 237.47 (Mean or weight MP) VP(mm Hg,25 deg C): 1.34 (Mean VP the Antoine & serial methods) MP (exp database): -41.5 deg C BP (exp database): 173.2 deg C Water Solubility calculation from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 205.3 log in Kow used: 2.28 (estimated) no-melting pt equation used Water Sol estimate from Fragments: Wat solar (v1.01 est) = 9445 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law continuous (25 deg C) : Bond an approach : 1.94E-004 atm-m3/mole team Method: Incomplete Henrys LC : 2.325E-003 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 2.28 (KowWin est) log Kaw used: -2.101 (HenryWin est) log Koa (KOAWIN v1.10 estimate): 4.381 log in Koa (experimental database): none Probability of quick Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6187 Biowin2 (Non-Linear Model) : 0.3026 experienced Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 2.6010 (weeks-months) Biowin4 (Primary inspection Model) : 3.4572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : -0.0931 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): 0.8361 prepared Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with current estimation method! Sorption come aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 163 Pa (1.22 mm Hg) log Koa (Koawin est ): 4.381 Kp (particle/gas partition coef. (m3/ug)): Mackay design : 1.84E-008 Octanol/air (Koa) model: 5.9E-009 portion sorbed come airborne particulates (phi): Junge-Pankow design : 6.66E-007 Mackay model : 1.48E-006 Octanol/air (Koa) model: 4.72E-007 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: overall OH Rate continuous = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay) Note: the sorbed portion may be resistant to atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.04 log in Koc: 1.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants deserve to NOT be estimated for this structure! Bioaccumulation estimates from log in Kow (BCFWIN v2.17): log in BCF native regression-based technique = 1.054 (BCF = 11.33) log Kow used: 2.28 (estimated) Volatilization native Water: Henry LC: 0.000194 atm-m3/mole (estimated by link SAR Method) Half-Life from model River: 6.644 hours Half-Life from model Lake : 210.4 hrs (8.768 days) remove In Wastewater Treatment: complete removal: 10.97 percent complete biodegradation: 0.09 percent complete sludge adsorption: 2.35 percent complete to Air: 8.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: massive Amount Half-Life Emissions (percent) (hr) (kg/hr) wait 10.6 1e+005 1000 Water 23.7 900 1000 floor 65.5 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 577 hr

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