Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 481.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.6E-012 (Modified Grain method)
Subcooled liquid VP: 6.86E-010 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): 4.43
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8485 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acid
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.26E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 9.537E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -11.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.138
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9350
Biowin2 (Non-Linear Model) : 0.8039
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2605 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1271 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6150
Biowin6 (MITI Non-Linear Model): 0.4111
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1063
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): 9.15E-008 Pa (6.86E-010 mm Hg)
Log Koa (Koawin est ): 16.138
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 32.8
Octanol/air (Koa) model: 3.37E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.8311 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 129.4311 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.531250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 28.531250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 174.5
Log Koc: 2.242
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: 4.85 (estimated)
Volatilization from Water:
Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.498E+009 hours (3.541E+008 days)
Half-Life from Model Lake : 9.271E+010 hours (3.863E+009 days)
Removal In Wastewater Treatment:
Total removal: 72.39 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.75 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 0.00558 0.795 1000
Water 16.4 208 1000
Soil 75.1 416 1000
Sediment 8.46 1.87e+003 0
Persistence Time: 489 hr