Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 8.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 522.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.69E-011 (Modified Grain method)
Subcooled liquid VP: 7.48E-009 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): 2.593e-005
log Kow used: 8.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3845e-006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.18E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.018E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.49 (KowWin est)
Log Kaw used: -5.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5798
Biowin2 (Non-Linear Model) : 0.1196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4203 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3393 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2068
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6767
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 4.2481
BioHC Half-Life (days) : 17706.1719
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.97E-007 Pa (7.48E-009 mm Hg)
Log Koa (Koawin est ): 14.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.01
Octanol/air (Koa) model: 30
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 396.4592 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.425 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1409.399902 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.171 Min
Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.899E+007
Log Koc: 7.690
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 = 2.764 (BCF = 580.5)
log Kow used: 8.49 (estimated)
Volatilization from Water:
Henry LC: 6.18E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.779E+004 hours (741.1 days)
Half-Life from Model Lake : 1.942E+005 hours (8092 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.000294 0.0189 1000
Water 1.91 900 1000
Soil 28 1.8e+003 1000
Sediment 70.1 8.1e+003 0
Persistence Time: 3.09e+003 hr