Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 189.43 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.853 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 465.9
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 98.876 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 : 9.48E-005 atm-m3/mole
Group Method: 2.03E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.330E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -2.412 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.062
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6886
Biowin2 (Non-Linear Model) : 0.6441
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8713 (weeks )
Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5983
Biowin6 (MITI Non-Linear Model): 0.6941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0750
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): 104 Pa (0.78 mm Hg)
Log Koa (Koawin est ): 5.062
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-008
Octanol/air (Koa) model: 2.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-006
Mackay model : 2.31E-006
Octanol/air (Koa) model: 2.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.8727 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 87.7127 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.587 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.463 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.735625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.271250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 10.054 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.439 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 1.67E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 81.68
Log Koc: 1.912
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 = 1.340 (BCF = 21.86)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 2.03E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 35.11 hours (1.463 days)
Half-Life from Model Lake : 481.6 hours (20.06 days)
Removal In Wastewater Treatment:
Total removal: 4.67 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.47 percent
Total to Air: 1.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.281 2.41 1000
Water 25.9 360 1000
Soil 73.6 720 1000
Sediment 0.231 3.24e+003 0
Persistence Time: 434 hr