Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.56
Log Kow (Exper. database match) = -2.11
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 158.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.208 (Modified Grain method)
MP (exp database): 132.7 deg C
VP (exp database): 1.20E-05 mm Hg at 25 deg C
Subcooled liquid VP: 0.000139 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): 4.259e+005
log Kow used: -2.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.45e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 545000.00
Exper. Ref: YALKOWSKY,SH (1989)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.65E-010 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.74E-12 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.859E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.11 (exp database)
Log Kaw used: -10.148 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7190
Biowin2 (Non-Linear Model) : 0.8962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0665 (weeks )
Biowin4 (Primary Survey Model) : 3.7611 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5335
Biowin6 (MITI Non-Linear Model): 0.6882
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 0.0185 Pa (0.000139 mm Hg)
Log Koa (Koawin est ): 8.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000162
Octanol/air (Koa) model: 2.68E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00581
Mackay model : 0.0128
Octanol/air (Koa) model: 0.00214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.0000 E-12 cm3/molecule-sec
Half-Life = 5.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 64.176 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.191
Log Koc: 0.622
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: -2.11 (expkow database)
Volatilization from Water:
Henry LC: 1.74E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.608E+008 hours (1.087E+007 days)
Half-Life from Model Lake : 2.845E+009 hours (1.185E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 4.1e-005 128 1000
Water 39 360 1000
Soil 60.9 720 1000
Sediment 0.0713 3.24e+003 0
Persistence Time: 579 hr