Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.80
Log Kow (Exper. database match) = 3.06
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 233.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0458 (Modified Grain method)
MP (exp database): 59 deg C
BP (exp database): 211 deg C
VP (exp database): 5.62E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.122 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): 614.2
log Kow used: 3.06 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (25 deg C)
Exper. Ref: CHEM INSPECT TEST INST (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3282.1 mg/L
Wat Sol (Exper. database match) = 2000.00
Exper. Ref: CHEM INSPECT TEST INST (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.08E-007 atm-m3/mole
Group Method: 4.77E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.599E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (exp database)
Log Kaw used: -4.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.960
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4209
Biowin2 (Non-Linear Model) : 0.0810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3216 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3284
Biowin6 (MITI Non-Linear Model): 0.1456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1740
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): 16.3 Pa (0.122 mm Hg)
Log Koa (Koawin est ): 7.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-007
Octanol/air (Koa) model: 2.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-006
Mackay model : 1.48E-005
Octanol/air (Koa) model: 0.00179
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9851 E-12 cm3/molecule-sec
Half-Life = 1.531 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.375 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 717.6
Log Koc: 2.856
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 = 1.256 (BCF = 18.04)
log Kow used: 3.06 (expkow database)
Volatilization from Water:
Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1568 hours (65.35 days)
Half-Life from Model Lake : 1.722E+004 hours (717.4 days)
Removal In Wastewater Treatment:
Total removal: 6.26 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.10 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.842 36.7 1000
Water 17.8 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.463 8.1e+003 0
Persistence Time: 1.15e+003 hr