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CSID:10786, http://www.chrischona2015.org/Chemical-Structure.10786.html (accessed 15:20, Oct 26, 2021) CopyCopied




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Density: 0.7±0.1 g/cm3
Boiling Point: 89.4±7.0 °C in ~ 760 mmHg
Vapour Pressure: 66.2±0.1 mmHg at 25°C
Enthalpy that Vaporization: 30.5±0.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index that Refraction: 1.391
Molar Refractivity: 34.4±0.3 cm3
#H shortcut acceptors: 0
#H shortcut donors: 0
#Freely Rotating Bonds: 2
#Rule that 5 Violations: 0

ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.98
ACD/KOC (pH 5.5): 2416.82
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.98
ACD/KOC (pH 7.4): 2416.82
Polar surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 19.8±3.0 dyne/cm
Molar Volume: 144.8±3.0 cm3

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) = 3.63 boiling Pt, melting Pt, Vapor press Estimations (MPBPWIN v1.42): cook Pt (deg C): 66.36 (Adapted Stein & Brown method) melting Pt (deg C): -104.71 (Mean or weight MP) VP(mm Hg,25 deg C): 65.6 (Mean VP that Antoine & grain methods) BP (exp database): 89.7 deg C VP (exp database): 6.89E+01 mm Hg at 25 deg C Water Solubility calculation from log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.83 log in Kow used: 3.63 (estimated) no-melting pt equation provided Water sol (Exper. Database match) = 5.25 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol calculation from Fragments: Wat sol (v1.01 est) = 7.4075 mg/L Wat sol (Exper. Database match) = 5.25 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law consistent (25 deg C) : Bond method : 2.27E+000 atm-m3/mole group Method: 3.46E+000 atm-m3/mole Exper Database: 1.73E+00 atm-m3/mole Henrys LC : 3.224E-001 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 3.63 (KowWin est) log Kaw used: 1.850 (exp database) log in Koa (KOAWIN v1.10 estimate): 1.780 log Koa (experimental database): none Probability of fast Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6998 Biowin2 (Non-Linear Model) : 0.8300 professional Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 2.9777 (weeks ) Biowin4 (Primary inspection Model) : 3.7032 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI straight Model) : 0.3637 Biowin6 (MITI Non-Linear Model): 0.4851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic linear Model): 0.2121 prepared Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): log in BioHC Half-Life (days) : 0.7506 BioHC Half-Life (days) : 5.6313 Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 9.19E+003 Pa (68.9 mm Hg) log in Koa (Koawin est ): 1.780 Kp (particle/gas partition coef. (m3/ug)): Mackay design : 3.27E-010 Octanol/air (Koa) model: 1.48E-011 portion sorbed come airborne particulates (phi): Junge-Pankow version : 1.18E-008 Mackay version : 2.61E-008 Octanol/air (Koa) model: 1.18E-009 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: as whole OH Rate consistent = 7.1392 E-12 cm3/molecule-sec Half-Life = 1.498 job (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.979 Hrs Ozone Reaction: No Ozone Reaction Estimation fraction sorbed come airborne particulates (phi): 1.9E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206.4 log Koc: 2.315 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants have the right to NOT be approximated for this structure! Bioaccumulation approximates from log Kow (BCFWIN v2.17): log BCF from regression-based an approach = 2.097 (BCF = 124.9) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 1.73 atm-m3/mole (Henry experimental database) Half-Life from model River: 1.022 hours Half-Life from model Lake : 95.09 hours (3.962 days) removal In Wastewater treatment (recommended maximum 95%): total removal: 99.86 percent total biodegradation: 0.04 percent complete sludge adsorption: 8.87 percent full to Air: 90.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 29.2 36 1000 Water 64.3 360 1000 soil 2.78 720 1000 Sediment 3.73 3.24e+003 0 Persistence Time: 95.5 hr

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