Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.75
Log Kow (Exper. database match) = 6.03
Exper. Ref: Burkhard,LP et al. (1985B)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 303.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000201 (Modified Grain method)
MP (exp database): 39.5 deg C
BP (exp database): 289 deg C
Subcooled liquid VP: 0.000272 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): 0.8449
log Kow used: 6.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.191 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.7571 mg/L
Wat Sol (Exper. database match) = 0.19
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.70E-004 atm-m3/mole
Group Method: 3.08E-004 atm-m3/mole
Exper Database: 1.60E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.711E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.03 (exp database)
Log Kaw used: -2.184 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.214
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9126
Biowin2 (Non-Linear Model) : 0.9491
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1837 (weeks )
Biowin4 (Primary Survey Model) : 3.9369 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8783
Biowin6 (MITI Non-Linear Model): 0.9499
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9094
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0363 Pa (0.000272 mm Hg)
Log Koa (Koawin est ): 8.214
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-005
Octanol/air (Koa) model: 4.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00298
Mackay model : 0.00657
Octanol/air (Koa) model: 0.0032
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.0205 E-12 cm3/molecule-sec
Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.106 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1113
Log Koc: 3.046
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 = 2.443 (BCF = 277.4)
log Kow used: 6.03 (expkow database)
Volatilization from Water:
Henry LC: 0.00016 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.852 hours
Half-Life from Model Lake : 197.5 hours (8.23 days)
Removal In Wastewater Treatment:
Total removal: 92.30 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.39 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.614 12.2 1000
Water 7.08 360 1000
Soil 38.6 720 1000
Sediment 53.7 3.24e+003 0
Persistence Time: 897 hr