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CSID:7744, http://www.civicpride-kusatsu.net/Chemical-Structure.7744.html (accessed 16:18, Sep 24, 2021) CopyCopied




You are watching: Hexane-2 5-dione

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Density: 0.9±0.1 g/cm3
Boiling Point: 188.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index that Refraction: 1.406
Molar Refractivity: 29.9±0.3 cm3
#H shortcut acceptors: 2
#H shortcut donors: 0
#Freely Rotating Bonds: 3
#Rule the 5 Violations: 0

ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.80
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.80
Polar surface ar Area: 34 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 121.8±3.0 cm3

Predicted data is created using the US eco-friendly Protection Agency’s EPISuite™

log Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = -0.81 log Kow (Exper. Database match) = -0.27 Exper. Ref: Hansch,C et al. (1995) boiling Pt, melt Pt, Vapor push Estimations (MPBPWIN v1.42): boil Pt (deg C): 162.59 (Adapted Stein & Brown method) melt Pt (deg C): -17.32 (Mean or load MP) VP(mm Hg,25 deg C): 0.688 (Mean VP of Antoine & grain methods) MP (exp database): -5.5 deg C BP (exp database): 194 deg C Water Solubility estimate from log in Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.791e+005 log in Kow used: -0.27 (expkow database) no-melting pt equation offered Water Sol estimate from Fragments: Wat solar (v1.01 est) = 5.0516e+005 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law consistent (25 deg C) : Bond technique : 4.43E-008 atm-m3/mole team Method: 7.39E-009 atm-m3/mole Henrys LC : 5.770E-007 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: -0.27 (exp database) log in Kaw used: -5.742 (HenryWin est) log in Koa (KOAWIN v1.10 estimate): 5.472 log Koa (experimental database): no one Probability of quick Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7069 Biowin2 (Non-Linear Model) : 0.6182 skilled Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 2.9020 (weeks ) Biowin4 (Primary survey Model) : 3.6386 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.7077 Biowin6 (MITI Non-Linear Model): 0.8576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): -0.0549 prepared Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): framework incompatible with existing estimation method! Sorption come aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 84 Pa (0.63 mm Hg) log Koa (Koawin est ): 5.472 Kp (particle/gas partition coef. (m3/ug)): Mackay design : 3.57E-008 Octanol/air (Koa) model: 7.28E-008 fraction sorbed come airborne particulates (phi): Junge-Pankow design : 1.29E-006 Mackay version : 2.86E-006 Octanol/air (Koa) model: 5.82E-006 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: in its entirety OH Rate consistent = 5.6679 E-12 cm3/molecule-sec Half-Life = 1.887 days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.645 Hrs Ozone Reaction: No Ozone Reaction Estimation portion sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant come atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.138 log in Koc: 0.056 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants have the right to NOT be estimated for this structure! Bioaccumulation estimates from log Kow (BCFWIN v2.17): log in BCF native regression-based an approach = 0.500 (BCF = 3.162) log Kow used: -0.27 (expkow database) Volatilization indigenous Water: Henry LC: 7.39E-009 atm-m3/mole (estimated by group SAR Method) Half-Life from version River: 8.465E+004 hours (3527 days) Half-Life from design Lake : 9.235E+005 hours (3.848E+004 days) removal In Wastewater Treatment: complete removal: 1.85 percent full biodegradation: 0.09 percent total sludge adsorption: 1.76 percent total 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) wait 0.166 36 1000 Water 39.1 360 1000 soil 60.6 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 563 hr

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