Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 433.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.65E-012 (Modified Grain method)
MP (exp database): 353.8 deg C
Subcooled liquid VP: 4.99E-008 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): 72.76
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.31 mg/L (25 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 255.83 mg/L
Wat Sol (Exper. database match) = 0.31
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.44E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.758E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -14.852 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.232
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8785
Biowin2 (Non-Linear Model) : 0.6245
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7361 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5361 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4107
Biowin6 (MITI Non-Linear Model): 0.2603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3588
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): 6.65E-006 Pa (4.99E-008 mm Hg)
Log Koa (Koawin est ): 17.232
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.451
Octanol/air (Koa) model: 4.19E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.942
Mackay model : 0.973
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.8912 E-12 cm3/molecule-sec
Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.957 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 487.2
Log Koc: 2.688
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 = 0.296 (BCF = 1.976)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 3.44E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.638E+013 hours (1.099E+012 days)
Half-Life from Model Lake : 2.878E+014 hours (1.199E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 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 8.66e-007 9.91 1000
Water 17.3 900 1000
Soil 82.6 1.8e+003 1000
Sediment 0.115 8.1e+003 0
Persistence Time: 1.6e+003 hr