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CSID:21073, http://www.bromheads.tv/Chemical-Structure.21073.html (accessed 10:48, Sep 26, 2021) CopyCopied




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Density: 0.7±0.1 g/cm3
Boiling Point: 90.9±7.0 °C at 760 mmHg
Vapour Pressure: 62.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±0.8 kJ/mol
Flash Point: -6.7±0.0 °C
Index the Refraction: 1.405
Molar Refractivity: 34.0±0.3 cm3
#H link acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule the 5 Violations: 0

ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.15
ACD/KOC (pH 5.5): 2152.72
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.15
ACD/KOC (pH 7.4): 2152.72
Polar surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 20.5±3.0 dyne/cm
Molar Volume: 139.0±3.0 cm3

Predicted data is created using the US ecological Protection Agency’s EPISuite™

log Octanol-Water Partition Coef (SRC): log Kow (KOWWIN v1.67 estimate) = 3.70 boiling Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): cook Pt (deg C): 87.70 (Adapted Stein & Brown method) melting Pt (deg C): -91.34 (Mean or weighted MP) VP(mm Hg,25 deg C): 59.8 (Mean VP of Antoine & serial methods) MP (exp database): -102.8 deg C BP (exp database): 92 deg C VP (exp database): 6.09E+01 mm Hg in ~ 25 deg C Water Solubility estimate from log in Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 23.84 log Kow used: 3.70 (estimated) no-melting pt equation provided Water Sol calculation from Fragments: Wat solar (v1.01 est) = 19.578 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law continuous (25 deg C) : Bond an approach : 5.62E-001 atm-m3/mole group Method: 7.92E-001 atm-m3/mole Henrys LC : 3.241E-001 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 3.70 (KowWin est) log Kaw used: 1.361 (HenryWin est) log Koa (KOAWIN v1.10 estimate): 2.339 log Koa (experimental database): nobody Probability of rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8092 Biowin2 (Non-Linear Model) : 0.9695 experienced Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 3.2805 (days-weeks ) Biowin4 (Primary survey Model) : 3.9751 (days ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.5815 Biowin6 (MITI Non-Linear Model): 0.7456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic direct Model): 0.2901 prepared Biodegradability Prediction: correct Hydrocarbon Biodegradation (BioHCwin v1.01): log in BioHC Half-Life (days) : 0.4819 BioHC Half-Life (days) : 3.0334 Sorption come aerosols (25 Dec C): Vapor push (liquid/subcooled): 8.12E+003 Pa (60.9 mm Hg) log in Koa (Koawin est ): 2.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E-010 Octanol/air (Koa) model: 5.36E-011 portion sorbed to airborne particulates (phi): Junge-Pankow version : 1.33E-008 Mackay model : 2.96E-008 Octanol/air (Koa) model: 4.29E-009 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: overall OH Rate consistent = 55.4140 E-12 cm3/molecule-sec Half-Life = 0.193 work (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.316 Hrs Ozone Reaction: as whole Ozone Rate consistent = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 work (at 7E11 mol/cm3) Half-Life = 22.920 Hrs portion sorbed to airborne particulates (phi): 2.15E-008 (Junge,Mackay) Note: the sorbed fraction may it is in resistant come atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.3 log Koc: 2.362 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants deserve to NOT be estimated for this structure! Bioaccumulation approximates from log Kow (BCFWIN v2.17): log BCF from regression-based technique = 2.148 (BCF = 140.7) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 0.562 atm-m3/mole (estimated by shortcut SAR Method) Half-Life from model River: 1.012 hrs Half-Life from version Lake : 94.13 hours (3.922 days) removed In Wastewater treatment (recommended preferably 95%): complete removal: 99.57 percent total biodegradation: 0.04 percent complete sludge adsorption: 10.15 percent full to Air: 89.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 6.53 3.85 1000 Water 77.9 208 1000 soil 12.1 416 1000 Sediment 3.45 1.87e+003 0 Persistence Time: 62.6 hr

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