Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 450.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.25E-009 (Modified Grain method)
Subcooled liquid VP: 4.65E-007 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): 2.006
log Kow used: 4.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.57119 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.60E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.028E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (KowWin est)
Log Kaw used: -5.569 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.769
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7804
Biowin2 (Non-Linear Model) : 0.9216
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4869 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4459 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2922
Biowin6 (MITI Non-Linear Model): 0.0908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4846
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): 6.2E-005 Pa (4.65E-007 mm Hg)
Log Koa (Koawin est ): 9.769
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0484
Octanol/air (Koa) model: 0.00144
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.636
Mackay model : 0.795
Octanol/air (Koa) model: 0.103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.1849 E-12 cm3/molecule-sec
Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.554 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.649E+004
Log Koc: 4.217
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 = 2.532 (BCF = 340.5)
log Kow used: 4.20 (estimated)
Volatilization from Water:
Henry LC: 6.6E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.622E+004 hours (675.8 days)
Half-Life from Model Lake : 1.771E+005 hours (7379 days)
Removal In Wastewater Treatment:
Total removal: 39.94 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.54 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 0.153 5.37 1000
Water 14.8 900 1000
Soil 79.4 1.8e+003 1000
Sediment 5.58 8.1e+003 0
Persistence Time: 1.27e+003 hr