Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 280.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00179 (Modified Grain method)
Subcooled liquid VP: 0.00548 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): 44.11
log Kow used: 3.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 571.13 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.57E-007 atm-m3/mole
Group Method: 5.11E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.045E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.53 (KowWin est)
Log Kaw used: -4.571 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.101
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2833
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0785 (months )
Biowin4 (Primary Survey Model) : 3.3451 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2280
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3197
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): 0.731 Pa (0.00548 mm Hg)
Log Koa (Koawin est ): 8.101
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.11E-006
Octanol/air (Koa) model: 3.1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000148
Mackay model : 0.000328
Octanol/air (Koa) model: 0.00247
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2512 E-12 cm3/molecule-sec
Half-Life = 1.711 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.532 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7968
Log Koc: 3.901
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 = 2.022 (BCF = 105.1)
log Kow used: 3.53 (estimated)
Volatilization from Water:
Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 161.7 hours (6.737 days)
Half-Life from Model Lake : 1881 hours (78.38 days)
Removal In Wastewater Treatment:
Total removal: 13.96 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.52 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.77 41.1 1000
Water 14.1 1.44e+003 1000
Soil 83.9 2.88e+003 1000
Sediment 1.31 1.3e+004 0
Persistence Time: 1.62e+003 hr