Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 382.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-006 (Modified Grain method)
Subcooled liquid VP: 2.18E-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): 11.21
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36.161 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.50E-009 atm-m3/mole
Group Method: 5.11E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.380E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -6.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.615
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0070
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9485 (months )
Biowin4 (Primary Survey Model) : 2.8508 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1703
Biowin6 (MITI Non-Linear Model): 0.0825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0726
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): 0.00291 Pa (2.18E-005 mm Hg)
Log Koa (Koawin est ): 9.615
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00103
Octanol/air (Koa) model: 0.00101
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0359
Mackay model : 0.0763
Octanol/air (Koa) model: 0.0749
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.0928 E-12 cm3/molecule-sec
Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.737 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7680
Log Koc: 3.885
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 = 1.518 (BCF = 32.94)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 4.5E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.859E+005 hours (7747 days)
Half-Life from Model Lake : 2.029E+006 hours (8.452E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 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 0.0223 9.48 1000
Water 11.8 1.44e+003 1000
Soil 87.9 2.88e+003 1000
Sediment 0.224 1.3e+004 0
Persistence Time: 2.47e+003 hr