Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.75
Log Kow (Exper. database match) = -0.59
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 280.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000108 (Modified Grain method)
MP (exp database): 188 deg C
BP (exp database): 235 dec deg C
VP (exp database): 1.91E-07 mm Hg at 25 deg C
Subcooled liquid VP: 7.82E-006 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.079e+005
log Kow used: -0.59 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.32e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0519e+005 mg/L
Wat Sol (Exper. database match) = 83200.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.41E-012 atm-m3/mole
Group Method: 4.06E-013 atm-m3/mole
Exper Database: 3.57E-13 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.077E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.59 (exp database)
Log Kaw used: -10.836 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.246
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8367
Biowin2 (Non-Linear Model) : 0.9320
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6674 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4485 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8220
Biowin6 (MITI Non-Linear Model): 0.9042
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2616
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): 0.00104 Pa (7.82E-006 mm Hg)
Log Koa (Koawin est ): 10.246
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00288
Octanol/air (Koa) model: 0.00433
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0941
Mackay model : 0.187
Octanol/air (Koa) model: 0.257
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7632 E-12 cm3/molecule-sec
Half-Life = 3.871 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 46.450 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.314
Log Koc: 0.800
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: -0.59 (expkow database)
Volatilization from Water:
Henry LC: 3.57E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.782E+009 hours (7.426E+007 days)
Half-Life from Model Lake : 1.944E+010 hours (8.101E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.26e-005 92.9 1000
Water 34.4 208 1000
Soil 65.6 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 388 hr