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CSID:11224, http://www.bromheads.tv/Chemical-Structure.11224.html (accessed 14:16, Sep 19, 2021) CopyCopied




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Density: 0.8±0.1 g/cm3
Boiling Point: 97.3±0.0 °C at 760 mmHg
Vapour Pressure: 24.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±6.0 kJ/mol
Flash Point: 16.7±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0

ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.63
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.63
Polar Surface Area: 20 Å2
Polarizability: 8.6±0.5 10-24cm3
Surchallenge Tension: 24.3±3.0 dyne/cm
Molar Volume: 87.5±3.0 cm3

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

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.63 Boiling Pt, Melting Pt, Vapor Prescertain Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 89.94 (Adapted Stein & Brown method) Melting Pt (deg C): -77.70 (Typical or Weighted MP) VP(mm Hg,25 deg C): 24.7 (Typical VP of Antoine & Grain methods) BP (exp database): 96-97 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.259e+005 log Kow used: 0.63 (estimated) no-melting pt equation supplied Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0355e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) : Bond Method : 7.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC : 1.861E-005 atm-m3/mole Log Octanol-Air Partition Coeffective (25 deg C) : Log Kow used: 0.63 (KowWin est) Log Kaw used: -3.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.147 Log Koa (experimental database): None Probability of Rapid Biodeterioration (BIOWIN v4.10): Biowin1 (Liclose to Model) : 0.8719 Biowin2 (Non-Liclose to Model) : 0.9570 Expert Survey Biodeterioration Results: Biowin3 (Ultimate Survey Model): 3.1998 (weeks ) Biowin4 (Key Survey Model) : 3.8732 (days ) MITI Biodestruction Probability: Biowin5 (MITI Linear Model) : 0.6271 Biowin6 (MITI Non-Linear Model): 0.8105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5029 Ready Biodegradability Prediction: YESHydrocarbon Biodeterioration (BioHCwin v1.01): Structure incompatible through present estimation method! Sorption to aerosols (25 Dec C): Vapor push (liquid/subcooled): 3.11E+003 Pa (23.3 mm Hg) Log Koa (Koawin est ): 4.147 Kp (particle/gas partition coef. (m3/ug)): Mackay design : 9.66E-010 Octanol/air (Koa) model: 3.44E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.49E-008 Mackay model : 7.73E-008 Octanol/air (Koa) model: 2.75E-007 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3973 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fractivity sorbed to airborne particulates (phi): 5.61E-008 (Junge,Mackay) Note: the sorbed fractivity might be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.048 Log Koc: 0.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants have the right to NOT be estimated for this structure! Biobuildup Quotes from Log Kow (BCFWIN v2.17): Log BCF from regression-based strategy = 0.500 (BCF = 3.162) log Kow used: 0.63 (estimated) Volatilization from Water: Henry LC: 7.44E-006 atm-m3/mole (approximated by Bond SAR Method) Half-Life from Model River: 67.69 hrs (2.82 days) Half-Life from Model Lake : 809.7 hours (33.74 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.42 percent (making use of 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Eobjectives (percent) (hr) (kg/hr) Air 0.822 5.29 1000 Water 46.6 360 1000 Soil 52.5 720 1000 Sediment 0.0886 3.24e+003 0 Persistence Time: 330 hr

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