Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.16
Log Kow (Exper. database match) = 2.39
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 203.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0401 (Modified Grain method)
MP (exp database): 42.7 deg C
BP (exp database): 220 deg C
VP (exp database): 8.90E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.133 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): 3222
log Kow used: 2.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.4e+004 mg/L (25 deg C)
Exper. Ref: ROBERTS,MS ET AL. (1977)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12734 mg/L
Wat Sol (Exper. database match) = 24000.00
Exper. Ref: ROBERTS,MS ET AL. (1977)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.15E-007 atm-m3/mole
Group Method: 5.60E-007 atm-m3/mole
Exper Database: 6.27E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.105E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (exp database)
Log Kaw used: -4.591 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.981
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6197
Biowin2 (Non-Linear Model) : 0.5191
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7649 (weeks )
Biowin4 (Primary Survey Model) : 3.5366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4329
Biowin6 (MITI Non-Linear Model): 0.3927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1328
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): 17.7 Pa (0.133 mm Hg)
Log Koa (Koawin est ): 6.981
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-007
Octanol/air (Koa) model: 2.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-006
Mackay model : 1.35E-005
Octanol/air (Koa) model: 0.000188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8706 E-12 cm3/molecule-sec
Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.003 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 434
Log Koc: 2.638
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 = 1.140 (BCF = 13.81)
log Kow used: 2.39 (expkow database)
Volatilization from Water:
Henry LC: 6.27E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1060 hours (44.16 days)
Half-Life from Model Lake : 1.166E+004 hours (485.7 days)
Removal In Wastewater Treatment:
Total removal: 2.85 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.73 26 1000
Water 26.6 360 1000
Soil 71.5 720 1000
Sediment 0.156 3.24e+003 0
Persistence Time: 476 hr