Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 191.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0895 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.831e+005
log Kow used: -0.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19886 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.20E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.498E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.37 (KowWin est)
Log Kaw used: -3.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.302
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0364
Biowin2 (Non-Linear Model) : 0.9878
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3864 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0200 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8681
Biowin6 (MITI Non-Linear Model): 0.9457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9546
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 10.6 Pa (0.0796 mm Hg)
Log Koa (Koawin est ): 3.302
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.83E-007
Octanol/air (Koa) model: 4.92E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.26E-005
Octanol/air (Koa) model: 3.94E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.6800 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 64.2800 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.997 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
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: -0.37 (estimated)
Volatilization from Water:
Henry LC: 5.2E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 88.04 hours (3.668 days)
Half-Life from Model Lake : 1025 hours (42.73 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.982 4.46 1000
Water 44.2 208 1000
Soil 54.7 416 1000
Sediment 0.0768 1.87e+003 0
Persistence Time: 225 hr