Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 171.25 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.45
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.60692 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.54E-001 atm-m3/mole
Group Method: 2.13E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.655E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: 0.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7454
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4750
Biowin6 (MITI Non-Linear Model): 0.3761
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2738
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.7129
BioHC Half-Life (days) : 51.6328
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 240 Pa (1.8 mm Hg)
Log Koa (Koawin est ): 2.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-008
Octanol/air (Koa) model: 1.52E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.51E-007
Mackay model : 1E-006
Octanol/air (Koa) model: 1.21E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.0153 E-12 cm3/molecule-sec
Half-Life = 0.971 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.652 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.26E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1800
Log Koc: 3.255
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 = 2.068 (BCF = 117)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 0.154 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.196 hours
Half-Life from Model Lake : 110.9 hours (4.621 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.44 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 8.32 percent
Total to Air: 90.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 18.9 22.7 1000
Water 58.8 360 1000
Soil 19.1 720 1000
Sediment 3.14 3.24e+003 0
Persistence Time: 104 hr