Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 365.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.56E-007 (Modified Grain method)
Subcooled liquid VP: 1.4E-005 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): 1115
log Kow used: 1.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2341.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.29E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.214E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (KowWin est)
Log Kaw used: -10.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.050
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3839
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6571 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4739 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3363
Biowin6 (MITI Non-Linear Model): 0.1030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8372
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): 0.00187 Pa (1.4E-005 mm Hg)
Log Koa (Koawin est ): 12.050
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00161
Octanol/air (Koa) model: 0.275
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0549
Mackay model : 0.114
Octanol/air (Koa) model: 0.957
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.1784 E-12 cm3/molecule-sec
Half-Life = 4.910 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 58.920 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 897.9
Log Koc: 2.953
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 = 0.515 (BCF = 3.275)
log Kow used: 1.58 (estimated)
Volatilization from Water:
Henry LC: 8.29E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.894E+008 hours (4.122E+007 days)
Half-Life from Model Lake : 1.079E+010 hours (4.497E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 9.89e-006 118 1000
Water 31.3 900 1000
Soil 68.6 1.8e+003 1000
Sediment 0.083 8.1e+003 0
Persistence Time: 1.22e+003 hr