Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.35
Log Kow (Exper. database match) = 0.36
Exper. Ref: Sangster (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 200.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.135 (Modified Grain method)
MP (exp database): 51 deg C
BP (exp database): 206.9 deg C
VP (exp database): 2.96E-01 mm Hg at 25 deg C
Subcooled liquid VP: 0.535 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.042e+004
log Kow used: 0.36 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96246 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.81E-008 atm-m3/mole
Group Method: 4.99E-008 atm-m3/mole
Exper Database: 2.74E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.079E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.36 (exp database)
Log Kaw used: -4.951 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8504
Biowin2 (Non-Linear Model) : 0.9894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6725 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4734
Biowin6 (MITI Non-Linear Model): 0.4439
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0954
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): 71.3 Pa (0.535 mm Hg)
Log Koa (Koawin est ): 5.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.21E-008
Octanol/air (Koa) model: 5.02E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.52E-006
Mackay model : 3.36E-006
Octanol/air (Koa) model: 4.02E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0653 E-12 cm3/molecule-sec
Half-Life = 163.720 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.44E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 98.14
Log Koc: 1.992
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 = 0.500 (BCF = 3.162)
log Kow used: 0.36 (expkow database)
Volatilization from Water:
Henry LC: 2.74E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2181 hours (90.89 days)
Half-Life from Model Lake : 2.388E+004 hours (995.1 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.45 3.93e+003 1000
Water 47.8 900 1000
Soil 49.6 1.8e+003 1000
Sediment 0.0939 8.1e+003 0
Persistence Time: 777 hr