Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 318.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-005 (Modified Grain method)
Subcooled liquid VP: 0.000219 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): 997.9
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 71.714 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.72E-011 atm-m3/mole
Group Method: 2.18E-010 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.994E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -8.448 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.208
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8902
Biowin2 (Non-Linear Model) : 0.9316
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7231 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5005 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3768
Biowin6 (MITI Non-Linear Model): 0.2908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2085
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): 0.0292 Pa (0.000219 mm Hg)
Log Koa (Koawin est ): 11.208
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000103
Octanol/air (Koa) model: 0.0396
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0037
Mackay model : 0.00815
Octanol/air (Koa) model: 0.76
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.7529 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.005 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8304
Log Koc: 3.919
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 = 1.423 (BCF = 26.48)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 2.18E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.535E+006 hours (1.473E+005 days)
Half-Life from Model Lake : 3.856E+007 hours (1.607E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 0.0017 2.01 1000
Water 14.1 900 1000
Soil 85.7 1.8e+003 1000
Sediment 0.192 8.1e+003 0
Persistence Time: 1.71e+003 hr