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CSID:32594, http://www.ptcouncil.net/Chemical-Structure.32594.html (accessed 05:08, Nov 11, 2021) CopyCopied




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Density: 0.8±0.1 g/cm3
Boiling Point: 150.8±7.0 °C in ~ 760 mmHg
Vapour Pressure: 4.8±0.1 mmHg at 25°C
Enthalpy that Vaporization: 37.2±0.8 kJ/mol
Flash Point: 31.9±11.7 °C
Index that Refraction: 1.422
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 0
#H shortcut donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0

ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1814.20
ACD/KOC (pH 5.5): 7484.54
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1814.20
ACD/KOC (pH 7.4): 7484.54
Polar surface ar Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 164.0±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) = 4.50 boiling Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): cook Pt (deg C): 146.15 (Adapted Stein & Brown method) melt Pt (deg C): -53.58 (Mean or load MP) VP(mm Hg,25 deg C): 3.93 (Mean VP that Antoine & grain methods) BP (exp database): 156 deg C Water Solubility estimate from log in Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.949 log Kow used: 4.50 (estimated) no-melting pt equation provided Water Sol calculation from Fragments: Wat sol (v1.01 est) = 1.9462 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law consistent (25 deg C) : Bond technique : 5.97E-001 atm-m3/mole team Method: 7.92E-001 atm-m3/mole Henrys LC : 1.653E-001 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 4.50 (KowWin est) log in Kaw used: 1.388 (HenryWin est) log in Koa (KOAWIN v1.10 estimate): 3.112 log in Koa (experimental database): nobody Probability of fast Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6874 Biowin2 (Non-Linear Model) : 0.7714 skilled Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 2.9202 (weeks ) Biowin4 (Primary inspection Model) : 3.6656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI direct Model) : 0.4906 Biowin6 (MITI Non-Linear Model): 0.5092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic direct Model): 0.3018 ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): log in BioHC Half-Life (days) : 0.7719 BioHC Half-Life (days) : 5.9144 Sorption to aerosols (25 Dec C): Vapor press (liquid/subcooled): 480 Pa (3.6 mm Hg) log in Koa (Koawin est ): 3.112 Kp (particle/gas partition coef. (m3/ug)): Mackay version : 6.25E-009 Octanol/air (Koa) model: 3.18E-010 portion sorbed come airborne particulates (phi): Junge-Pankow model : 2.26E-007 Mackay version : 5E-007 Octanol/air (Koa) model: 2.54E-008 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: in its entirety OH Rate consistent = 13.6807 E-12 cm3/molecule-sec Half-Life = 0.782 job (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.382 Hrs Ozone Reaction: No Ozone Reaction Estimation fraction sorbed to airborne particulates (phi): 3.63E-007 (Junge,Mackay) Note: the sorbed fraction may it is in resistant come atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 838.6 log Koc: 2.924 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : rate constants have the right to NOT be estimated for this structure! Bioaccumulation estimates from log in Kow (BCFWIN v2.17): log BCF from regression-based an approach = 2.766 (BCF = 584.1) log Kow used: 4.50 (estimated) Volatilization native Water: Henry LC: 0.597 atm-m3/mole (estimated by bond SAR Method) Half-Life from design River: 1.148 hrs Half-Life from version Lake : 106.7 hrs (4.447 days) removed In Wastewater therapy (recommended best 95%): full removal: 99.68 percent total biodegradation: 0.11 percent full sludge adsorption: 33.55 percent full to Air: 66.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: mass Amount Half-Life Emissions (percent) (hr) (kg/hr) air 11.9 18.8 1000 Water 43.7 360 1000 floor 27.6 720 1000 Sediment 16.7 3.24e+003 0 Persistence Time: 140 hr

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