Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 488.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.52E-012 (Modified Grain method)
Subcooled liquid VP: 1.39E-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): 0.7171
log Kow used: 5.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81.353 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.20E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.547E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.18 (KowWin est)
Log Kaw used: -8.765 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.945
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0869
Biowin2 (Non-Linear Model) : 0.9517
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4429 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2787 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4780
Biowin6 (MITI Non-Linear Model): 0.2133
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0199
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): 1.85E-008 Pa (1.39E-010 mm Hg)
Log Koa (Koawin est ): 13.945
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 162
Octanol/air (Koa) model: 21.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 305.8152 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 327.4752 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 25.182 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.517 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 31.833750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 46.402500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 51.839 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 35.564 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 95.29
Log Koc: 1.979
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 = 0.750 (BCF = 5.623)
log Kow used: 5.18 (estimated)
Volatilization from Water:
Henry LC: 4.2E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.549E+007 hours (1.062E+006 days)
Half-Life from Model Lake : 2.781E+008 hours (1.159E+007 days)
Removal In Wastewater Treatment:
Total removal: 82.65 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.94 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 0.0572 0.426 1000
Water 20.3 208 1000
Soil 58.6 416 1000
Sediment 21 1.87e+003 0
Persistence Time: 348 hr