Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 366.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.04E-006 (Modified Grain method)
Subcooled liquid VP: 5.36E-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): 21.08
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 73.825 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.93E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.150E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -9.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.663
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6503
Biowin2 (Non-Linear Model) : 0.5271
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7478 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5531 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1621
Biowin6 (MITI Non-Linear Model): 0.0738
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1681
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): 0.00715 Pa (5.36E-005 mm Hg)
Log Koa (Koawin est ): 11.663
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00042
Octanol/air (Koa) model: 0.113
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0149
Mackay model : 0.0325
Octanol/air (Koa) model: 0.9
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.0462 E-12 cm3/molecule-sec
Half-Life = 1.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.952 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec
Half-Life = 31.833 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.518E+004
Log Koc: 4.814
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 = 1.270 (BCF = 18.64)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 1.93E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.335E+007 hours (1.806E+006 days)
Half-Life from Model Lake : 4.729E+008 hours (1.971E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 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 0.00016 30.6 1000
Water 15.5 900 1000
Soil 84.4 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 1.67e+003 hr