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CSID:11742, http://www.couchsurfingcook.com/Chemical-Structure.11742.html (accessed 14:56, Sep 24, 2021) CopyCopied




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Density: 0.7±0.1 g/cm3
Boiling Point: 67.1±3.0 °C at 760 mmHg
Vapour Pressure: 159.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±0.8 kJ/mol
Flash Point: -23.3±0.0 °C
Index of Refraction: 1.406
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0

ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.45
ACD/KOC (pH 5.5): 1440.19
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.45
ACD/KOC (pH 7.4): 1440.19
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 121.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 72.41 (Adapted Stein & Brown method) Melting Pt (deg C): -103.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 159 (Mean VP of Antoine & Grain methods) MP (exp database): -135 deg C BP (exp database): 67.3 deg C VP (exp database): 1.58E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 79.26 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) : Bond Method : 5.00E-001 atm-m3/mole Group Method: 3.88E-001 atm-m3/mole Henrys LC : 2.221E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) : Log Kow used: 3.13 (KowWin est) Log Kaw used: 1.311 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7075 Biowin2 (Non-Linear Model) : 0.8598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0132 (weeks ) Biowin4 (Primary Survey Model) : 3.7263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5186 Biowin6 (MITI Non-Linear Model): 0.6485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2589 BioHC Half-Life (days) : 1.8150 Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 2.11E+004 Pa (158 mm Hg) Log Koa (Koawin est ): 1.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-010 Octanol/air (Koa) model: 1.62E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-009 Mackay model : 1.14E-008 Octanol/air (Koa) model: 1.29E-009 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.2733 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.27E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.709 (BCF = 51.23) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 0.5 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9372 hours (56.23 min) Half-Life from Model Lake : 87.15 hours (3.631 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.49 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.29 percent Total to Air: 96.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.925 0.524 1000 Water 92.8 360 1000 Soil 4.33 720 1000 Sediment 1.98 3.24e+003 0 Persistence Time: 66.2 hr

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