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speculative Physico-chemical properties guess Physico-chemical nature assorted Gas chromatography
Density: 1.1±0.1 g/cm3
Boiling Point: 197.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg in ~ 25°C
Enthalpy that Vaporization: 50.5±6.0 kJ/mol
Flash Point: 108.2±13.0 °C
Index that Refraction: 1.422
Molar Refractivity: 14.4±0.3 cm3
#H link acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0

ACD/LogP: -1.69
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.97
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.97
Polar surface ar Area: 40 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 56.6±3.0 cm3

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

log in Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = -1.20 log in Kow (Exper. Database match) = -1.36 Exper. Ref: Hansch,C et al. (1995) cook Pt, melting Pt, Vapor pressure Estimations (MPBPWIN v1.42): boil Pt (deg C): 153.53 (Adapted Stein & Brown method) melt Pt (deg C): -31.62 (Mean or weight MP) VP(mm Hg,25 deg C): 0.0609 (Mean VP the Antoine & grain methods) MP (exp database): -13 deg C BP (exp database): 197.3 deg C VP (exp database): 9.20E-02 mm Hg in ~ 25 deg C Water Solubility estimate from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 1e+006 log Kow used: -1.36 (expkow database) no-melting pt equation supplied Water solar (Exper. Database match) = 1e+006 mg/L ( deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol calculation from Fragments: Wat solar (v1.01 est) = 1e+006 mg/L Wat solar (Exper. Database match) = 1000000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law constant (25 deg C) : Bond technique : 1.31E-007 atm-m3/mole group Method: 5.60E-011 atm-m3/mole Exper Database: 6.00E-08 atm-m3/mole Henrys LC : 4.974E-009 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : log Kow used: -1.36 (exp database) log in Kaw used: -5.610 (exp database) log in Koa (KOAWIN v1.10 estimate): 4.250 log Koa (experimental database): none Probability of quick Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0355 Biowin2 (Non-Linear Model) : 0.9874 expert Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 3.3819 (days-weeks ) Biowin4 (Primary survey Model) : 4.0171 (days ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.9486 Biowin6 (MITI Non-Linear Model): 0.9734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic linear Model): 1.1536 prepared Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with present estimation method! Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 12.3 Pa (0.092 mm Hg) log in Koa (Koawin est ): 4.250 Kp (particle/gas partition coef. (m3/ug)): Mackay version : 2.45E-007 Octanol/air (Koa) model: 4.37E-009 fraction sorbed come airborne particulates (phi): Junge-Pankow model : 8.83E-006 Mackay design : 1.96E-005 Octanol/air (Koa) model: 3.49E-007 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: in its entirety OH Rate consistent = 8.3217 E-12 cm3/molecule-sec Half-Life = 1.285 days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.424 Hrs Ozone Reaction: No Ozone Reaction Estimation portion sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant come atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 log in Koc: 0.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants have the right to NOT be estimated for this structure! Bioaccumulation approximates from log in Kow (BCFWIN v2.17): log BCF from regression-based method = 0.500 (BCF = 3.162) log in Kow used: -1.36 (expkow database) Volatilization native Water: Henry LC: 6E-008 atm-m3/mole (Henry speculative database) Half-Life from version River: 7689 hrs (320.4 days) Half-Life from model Lake : 8.394E+004 hrs (3498 days) removal In Wastewater Treatment: complete removal: 1.85 percent complete biodegradation: 0.09 percent full sludge adsorption: 1.75 percent complete to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: massive Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 1.46 33.3 1000 Water 37 208 1000 soil 61.4 416 1000 Sediment 0.0641 1.87e+003 0 Persistence Time: 325 hr

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