Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 629.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 273.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-018 (Modified Grain method)
Subcooled liquid VP: 8.52E-016 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.838e+005
log Kow used: -2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.76E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.800E-024 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.26 (KowWin est)
Log Kaw used: -13.711 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.451
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1185
Biowin2 (Non-Linear Model) : 0.3568
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9326 (months )
Biowin4 (Primary Survey Model) : 3.4043 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2510
Biowin6 (MITI Non-Linear Model): 0.7143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4734
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.14E-013 Pa (8.52E-016 mm Hg)
Log Koa (Koawin est ): 11.451
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E+007
Octanol/air (Koa) model: 0.0693
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.847
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.4033 E-12 cm3/molecule-sec
Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.087 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 11.38
Log Koc: 1.056
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -2.26 (estimated)
Volatilization from Water:
Henry LC: 4.76E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.534E+012 hours (1.056E+011 days)
Half-Life from Model Lake : 2.764E+013 hours (1.152E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.315 8.17 1000
Water 53.6 1.44e+003 1000
Soil 46 2.88e+003 1000
Sediment 0.104 1.3e+004 0
Persistence Time: 831 hr