Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 359.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-005 (Modified Grain method)
MP (exp database): 64.5 deg C
Subcooled liquid VP: 8.07E-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): 0.0567
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.2348 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.05E-005 atm-m3/mole
Group Method: 1.07E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.053E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -3.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.317
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5148
Biowin2 (Non-Linear Model) : 0.0894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4949 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1879
Biowin6 (MITI Non-Linear Model): 0.0900
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0228
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): 0.0108 Pa (8.07E-005 mm Hg)
Log Koa (Koawin est ): 8.317
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000279
Octanol/air (Koa) model: 5.09E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00997
Mackay model : 0.0218
Octanol/air (Koa) model: 0.00406
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1836 E-12 cm3/molecule-sec
Half-Life = 1.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.684 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.444E+004
Log Koc: 4.537
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 = 3.331 (BCF = 2143)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 1.07E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 89.38 hours (3.724 days)
Half-Life from Model Lake : 1109 hours (46.23 days)
Removal In Wastewater Treatment:
Total removal: 84.00 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.22 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.658 31.4 1000
Water 9.33 900 1000
Soil 54.5 1.8e+003 1000
Sediment 35.5 8.1e+003 0
Persistence Time: 1.6e+003 hr