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CSID:11086, http://www.brianowens.tv/Chemical-Structure.11086.html (accessed 09:24, Sep 15, 2021) CopyCopied

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Density: 0.8±0.1 g/cm3
Boiling Point: 108.9±7.0 °C at 760 mmHg
Vapour Pressure: 29.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.3±0.8 kJ/mol
Flash Point: -3.9±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0

ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.10
ACD/KOC (pH 5.5): 1765.13
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.10
ACD/KOC (pH 7.4): 1765.13
Polar Surface Area: 0 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 117.7±3.0 cm3

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Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 114.74 (Adapted Stein & Brown method) Melting Pt (deg C): -63.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 40.3 (Mean VP of Antoine & Grain methods) MP (exp database): -120.4 deg C BP (exp database): 101.667 deg C VP (exp database): 3.10E+01 mm Hg at 21 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 35.17 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 52 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.4 mg/L Wat Sol (Exper. database match) = 52.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) : Bond Method : 1.04E-001 atm-m3/mole Group Method: 7.56E-002 atm-m3/mole Exper Database: 7.45E-02 atm-m3/mole Henrys LC : 1.450E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) : Log Kow used: 3.51 (KowWin est) Log Kaw used: 0.484 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7018 Biowin2 (Non-Linear Model) : 0.8379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9866 (weeks ) Biowin4 (Primary Survey Model) : 3.7090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5115 Biowin6 (MITI Non-Linear Model): 0.6777 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2029 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7413 BioHC Half-Life (days) : 5.5121 Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 4.13E+003 Pa (31 mm Hg) Log Koa (Koawin est ): 3.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-010 Octanol/air (Koa) model: 2.61E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.62E-008 Mackay model : 5.81E-008 Octanol/air (Koa) model: 2.08E-008 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1597 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.21E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.001 (BCF = 100.2) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 0.0745 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.008 hours Half-Life from Model Lake : 93.23 hours (3.885 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.82 percent Total biodegradation: 0.04 percent Total sludge adsorption: 7.23 percent Total to Air: 89.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.6 0.518 1000 Water 63.1 360 1000 Soil 33.4 720 1000 Sediment 2.86 3.24e+003 0 Persistence Time: 97.4 hr


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