Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 468.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.52E-011 (Modified Grain method)
Subcooled liquid VP: 4.95E-009 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): 7.184
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 170.55 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.68E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.529E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -12.634 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.094
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9867
Biowin2 (Non-Linear Model) : 0.7668
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7571 (weeks )
Biowin4 (Primary Survey Model) : 3.5527 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4191
Biowin6 (MITI Non-Linear Model): 0.2427
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1827
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): 6.6E-007 Pa (4.95E-009 mm Hg)
Log Koa (Koawin est ): 16.094
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.55
Octanol/air (Koa) model: 3.05E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.0414 E-12 cm3/molecule-sec
Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.823 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 822.3
Log Koc: 2.915
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 = 1.123 (BCF = 13.26)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 5.68E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.65E+011 hours (6.875E+009 days)
Half-Life from Model Lake : 1.8E+012 hours (7.5E+010 days)
Removal In Wastewater Treatment:
Total removal: 12.15 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 11.98 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 2.33e-005 11.6 1000
Water 16.2 360 1000
Soil 83.2 720 1000
Sediment 0.662 3.24e+003 0
Persistence Time: 784 hr