Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.64
Log Kow (Exper. database match) = 3.52
Exper. Ref: Brooke,D et al. (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 398.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.25E-008 (Modified Grain method)
MP (exp database): 193.8 deg C
VP (exp database): 2.09E-07 mm Hg at 25 deg C
Subcooled liquid VP: 9.76E-006 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): 9.512
log Kow used: 3.52 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.5 mg/L (25 deg C)
Exper. Ref: BAUGHMAN,GL ET AL. (1993)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.323 mg/L
Wat Sol (Exper. database match) = 8.50
Exper. Ref: BAUGHMAN,GL ET AL. (1993)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.16E-010 atm-m3/mole
Group Method: Incomplete
Exper Database: 7.25E-09 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.008E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (exp database)
Log Kaw used: -6.528 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7703
Biowin2 (Non-Linear Model) : 0.4570
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7151 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5195 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4023
Biowin6 (MITI Non-Linear Model): 0.2787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5350
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): 0.0013 Pa (9.76E-006 mm Hg)
Log Koa (Koawin est ): 10.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00231
Octanol/air (Koa) model: 0.00274
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0769
Mackay model : 0.156
Octanol/air (Koa) model: 0.18
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.6948 E-12 cm3/molecule-sec
Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.372 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 307.1
Log Koc: 2.487
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 = 1.170 (BCF = 14.8)
log Kow used: 3.52 (expkow database)
Volatilization from Water:
Henry LC: 7.25E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.209E+005 hours (5039 days)
Half-Life from Model Lake : 1.319E+006 hours (5.497E+004 days)
Removal In Wastewater Treatment:
Total removal: 13.49 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.31 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 0.0932 18.7 1000
Water 12.5 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.948 8.1e+003 0
Persistence Time: 1.67e+003 hr