Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 332.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.95E-006 (Modified Grain method)
Subcooled liquid VP: 1.69E-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): 137
log Kow used: 3.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 755.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.80E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.413E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.37 (KowWin est)
Log Kaw used: -6.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4375
Biowin2 (Non-Linear Model) : 0.0480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4122 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3215 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7009
Biowin6 (MITI Non-Linear Model): 0.7606
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8523
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): 0.00225 Pa (1.69E-005 mm Hg)
Log Koa (Koawin est ): 9.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00133
Octanol/air (Koa) model: 0.000782
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0459
Mackay model : 0.0963
Octanol/air (Koa) model: 0.0589
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.8455 E-12 cm3/molecule-sec
Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.166 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 63.55
Log Koc: 1.803
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 = 1.893 (BCF = 78.19)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 1.8E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.894E+004 hours (2039 days)
Half-Life from Model Lake : 5.34E+005 hours (2.225E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.40 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.23 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 0.103 10.3 1000
Water 13.5 900 1000
Soil 85.7 1.8e+003 1000
Sediment 0.718 8.1e+003 0
Persistence Time: 1.54e+003 hr