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recommendations experimental Physico-chemical properties suspect Physico-chemical nature various Gas chromatography
Density: 0.8±0.1 g/cm3
Boiling Point: 95.8±3.0 °C in ~ 760 mmHg
Vapour Pressure: 26.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.4±0.0 kJ/mol
Flash Point: 15.0±0.0 °C
Index of Refraction: 1.380
Molar Refractivity: 17.5±0.3 cm3
#H link acceptors: 1
#H shortcut donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0

ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.75
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.75
Polar surface Area: 20 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 75.6±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) = 0.35 log in Kow (Exper. Database match) = 0.25 Exper. Ref: Hansch,C et al. (1995) boiling Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): boil Pt (deg C): 89.96 (Adapted Stein & Brown method) melting Pt (deg C): -74.95 (Mean or weight MP) VP(mm Hg,25 deg C): 23.2 (Mean VP the Antoine & serial methods) MP (exp database): -126.1 deg C BP (exp database): 97.2 deg C VP (exp database): 2.10E+01 mm Hg at 25 deg C Water Solubility calculation from log in Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 2.715e+005 log in Kow used: 0.25 (expkow database) no-melting pt equation supplied Water sol (Exper. Database match) = 1e+006 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol estimate from Fragments: Wat solar (v1.01 est) = 1.714e+005 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 method : 7.52E-006 atm-m3/mole team Method: 6.89E-006 atm-m3/mole Exper Database: 7.41E-06 atm-m3/mole Henrys LC : 6.757E-006 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 0.25 (exp database) log Kaw used: -3.519 (exp database) log in Koa (KOAWIN v1.10 estimate): 3.769 log in Koa (experimental database): 3.710 Probability of fast Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8777 Biowin2 (Non-Linear Model) : 0.9635 expert Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 3.2263 (weeks ) Biowin4 (Primary inspection Model) : 3.8905 (days ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.7937 Biowin6 (MITI Non-Linear Model): 0.9354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): 0.9413 all set Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): framework incompatible with existing estimation method! Sorption come aerosols (25 Dec C): Vapor push (liquid/subcooled): 2.8E+003 Pa (21 mm Hg) log Koa (Exp database): 3.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-009 Octanol/air (Koa) model: 1.26E-009 portion sorbed come airborne particulates (phi): Junge-Pankow model : 3.87E-008 Mackay model : 8.57E-008 Octanol/air (Koa) model: 1.01E-007 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: in its entirety OH Rate consistent = 5.4770 E-12 cm3/molecule-sec Half-Life = 1.953 work (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.435 Hrs Ozone Reaction: No Ozone Reaction Estimation portion sorbed come airborne particulates (phi): 6.22E-008 (Junge,Mackay) Note: the sorbed portion may it is in resistant come atmospheric oxidation soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.325 log in Koc: 0.122 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 native regression-based an approach = 0.500 (BCF = 3.162) log in Kow used: 0.25 (expkow database) Volatilization from Water: Henry LC: 7.41E-006 atm-m3/mole (Henry experimental database) Half-Life from version River: 62.04 hours (2.585 days) Half-Life from model Lake : 741.9 hours (30.91 days) removed In Wastewater Treatment: total removal: 2.26 percent complete biodegradation: 0.09 percent full sludge adsorption: 1.76 percent total to Air: 0.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: mass Amount Half-Life Emissions (percent) (hr) (kg/hr) air 4.38 46.4 1000 Water 46.2 360 1000 soil 49.4 720 1000 Sediment 0.0858 3.24e+003 0 Persistence Time: 343 hr

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