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CSID:2849361, http://www.soimg.org/Chemical-Structure.2849361.html (accessed 11:38, Dec 12, 2021) CopyCopied




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Density: 1.1±0.1 g/cm3
Boiling Point: 257.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 109.5±22.6 °C
Index of Refraction: 1.439
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0

ACD/LogP: -1.12
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.55
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.55
Polar Surconfront Area: 60 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 109.4±3.0 cm3

Predicted information is generated utilizing the US Environpsychological Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.84 (Adapted Stein & Brvery own method) Melting Pt (deg C): 64.29 (Typical or Weighted MP) VP(mm Hg,25 deg C): 0.00688 (Modified Grain method) Subcooled liquid VP: 0.016 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): 5.413e+005 log Kow used: -0.84 (estimated) no-melting pt equation provided Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) : Bond Method : 9.99E-012 atm-m3/mole Group Method: Infinish Henrys LC : 1.925E-009 atm-m3/mole Log Octanol-Air Partition Coreliable (25 deg C) : Log Kow used: -0.84 (KowWin est) Log Kaw used: -9.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.549 Log Koa (experimental database): None Probcapacity of Rapid Biodeterioration (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9097 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodestruction Results: Biowin3 (Ultimate Survey Model): 2.8681 (weeks ) Biowin4 (Primary Survey Model) : 3.8648 (days ) MITI Biodegradation Probability: Biowin5 (MITI Liclose to Model) : 0.5641 Biowin6 (MITI Non-Liclose to Model): 0.7027 Anaerobic Biodeterioration Probability: Biowin7 (Anaerobic Liclose to Model): -0.4487 Ready Biodegradcapacity Prediction: YESHydrocarbon Biodeterioration (BioHCwin v1.01): Structure incompatible via present estimation method! Sorption to aerosols (25 Dec C): Vapor push (liquid/subcooled): 2.13 Pa (0.016 mm Hg) Log Koa (Koawin est ): 8.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E-006 Octanol/air (Koa) model: 8.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.08E-005 Mackay design : 0.000112 Octanol/air (Koa) model: 0.0069 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7236 E-12 cm3/molecule-sec Half-Life = 2.872 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.469 Hrs Ozone Reaction: No Ozone Reaction Estimation Fractivity sorbed to airborne particulates (phi): 8.16E-005 (Junge,Mackay) Note: the sorbed fraction might be resistant to atmospheric oxidation Soil Adsorption Coeffective (PCKOCWIN v1.66): Koc : 2.845 Log Koc: 0.454 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants deserve to NOT be approximated for this structure! Bioaccumulation Quotes from Log Kow (BCFWIN v2.17): Log BCF from regression-based technique = 0.500 (BCF = 3.162) log Kow used: -0.84 (estimated) Volatilization from Water: Henry LC: 9.99E-012 atm-m3/mole (approximated by Bond SAR Method) Half-Life from Model River: 6.288E+007 hrs (2.62E+006 days) Half-Life from Model Lake : 6.86E+008 hours (2.858E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Egoals (percent) (hr) (kg/hr) Air 0.000235 68.9 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr

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