Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.39
Log Kow (Exper. database match) = 2.21
Exper. Ref: Dunn,WJ et al. (1983)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 91.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 78.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -69 deg C
BP (exp database): 82.6 deg C
VP (exp database): 8.28E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1366
log Kow used: 2.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1140 mg/L (25 deg C)
Exper. Ref: EPA
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1475.2 mg/L
Wat Sol (Exper. database match) = 1140.00
Exper. Ref: EPA
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.34E-003 atm-m3/mole
Group Method: 4.25E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.595E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (exp database)
Log Kaw used: -0.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.733
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9268
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1332 (months )
Biowin4 (Primary Survey Model) : 3.7100 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4403
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 1.1E+004 Pa (82.8 mm Hg)
Log Koa (Koawin est ): 2.733
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.72E-010
Octanol/air (Koa) model: 1.33E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.82E-009
Mackay model : 2.17E-008
Octanol/air (Koa) model: 1.06E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.0594 E-12 cm3/molecule-sec
Half-Life = 3.496 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 41.953 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 434
Log Koc: 2.638
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 = 1.002 (BCF = 10.04)
log Kow used: 2.21 (expkow database)
Volatilization from Water:
Henry LC: 0.0425 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.105 hours
Half-Life from Model Lake : 101.6 hours (4.234 days)
Removal In Wastewater Treatment:
Total removal: 94.30 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.73 percent
Total to Air: 93.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 35 83.9 1000
Water 61.5 1.44e+003 1000
Soil 3.15 2.88e+003 1000
Sediment 0.323 1.3e+004 0
Persistence Time: 137 hr