Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 329.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.13E-005 (Modified Grain method)
Subcooled liquid VP: 0.000403 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): 35.06
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.71E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.099E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (KowWin est)
Log Kaw used: -5.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.575
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4612
Biowin2 (Non-Linear Model) : 0.0593
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4559 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3245 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2138
Biowin6 (MITI Non-Linear Model): 0.0642
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7731
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): 0.0537 Pa (0.000403 mm Hg)
Log Koa (Koawin est ): 8.575
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.58E-005
Octanol/air (Koa) model: 9.23E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00201
Mackay model : 0.00445
Octanol/air (Koa) model: 0.00733
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.9490 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 60.6090 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.215 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00323 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3153
Log Koc: 3.499
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 = 1.096 (BCF = 12.49)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 1.71E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5224 hours (217.7 days)
Half-Life from Model Lake : 5.712E+004 hours (2380 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.17 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 3.79 1000
Water 17.6 900 1000
Soil 81.2 1.8e+003 1000
Sediment 1.05 8.1e+003 0
Persistence Time: 1.11e+003 hr