Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.05
Log Kow (Exper. database match) = 1.21
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 47.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -101.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 458 (Mean VP of Antoine & Grain methods)
BP (exp database): 39.1 deg C
VP (exp database): 4.65E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.239e+004
log Kow used: 1.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.05e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47555 mg/L
Wat Sol (Exper. database match) = 30500.00
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 : 1.52E-003 atm-m3/mole
Group Method: 9.52E-004 atm-m3/mole
Exper Database: 1.49E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.605E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (exp database)
Log Kaw used: -1.215 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3649
Biowin2 (Non-Linear Model) : 0.1864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0267 (weeks )
Biowin4 (Primary Survey Model) : 3.7311 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5927
Biowin6 (MITI Non-Linear Model): 0.7643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4717
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): 6.2E+004 Pa (465 mm Hg)
Log Koa (Koawin est ): 2.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-011
Octanol/air (Koa) model: 6.53E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-009
Mackay model : 3.87E-009
Octanol/air (Koa) model: 5.23E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2737 E-12 cm3/molecule-sec
Half-Life = 0.949 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.385 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.81E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.395
Log Koc: 0.643
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 = 0.232 (BCF = 1.705)
log Kow used: 1.21 (expkow database)
Volatilization from Water:
Henry LC: 0.00149 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.217 hours
Half-Life from Model Lake : 85.46 hours (3.561 days)
Removal In Wastewater Treatment:
Total removal: 38.91 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.24 percent
Total to Air: 37.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 17.4 22.8 1000
Water 61.7 360 1000
Soil 20.8 720 1000
Sediment 0.13 3.24e+003 0
Persistence Time: 111 hr