Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 356.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.7E-007 (Modified Grain method)
Subcooled liquid VP: 3.38E-006 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): 32.95
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 694.81 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.47E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.914E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -6.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.020
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6071
Biowin2 (Non-Linear Model) : 0.2896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6685 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4046 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3168
Biowin6 (MITI Non-Linear Model): 0.1661
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8435
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): 0.000451 Pa (3.38E-006 mm Hg)
Log Koa (Koawin est ): 9.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00666
Octanol/air (Koa) model: 0.000257
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.194
Mackay model : 0.347
Octanol/air (Koa) model: 0.0201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.5417 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 139.9
Log Koc: 2.146
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 = 0.478 (BCF = 3.005)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 5.47E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.503E+005 hours (6263 days)
Half-Life from Model Lake : 1.64E+006 hours (6.833E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.78 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 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 0.0289 1.11 1000
Water 21 900 1000
Soil 78.8 1.8e+003 1000
Sediment 0.137 8.1e+003 0
Persistence Time: 1.16e+003 hr