Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.12
Log Kow (Exper. database match) = 5.70
Exper. Ref: Amer Petroleum Inst (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 162.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.09 (Mean VP of Antoine & Grain methods)
MP (exp database): -94 deg C
BP (exp database): 170 deg C
VP (exp database): 1.67E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3288
log Kow used: 5.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.57 mg/L (25 deg C)
Exper. Ref: KERTES,AS (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41674 mg/L
Wat Sol (Exper. database match) = 0.57
Exper. Ref: KERTES,AS (1989)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.11E+000 atm-m3/mole
Group Method: 2.13E+000 atm-m3/mole
Exper Database: 2.68E+00 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.173E+000 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.70 (exp database)
Log Kaw used: 2.040 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.660
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7892
Biowin2 (Non-Linear Model) : 0.9459
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1875 (weeks )
Biowin4 (Primary Survey Model) : 3.9144 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6597
Biowin6 (MITI Non-Linear Model): 0.8303
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4001
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8378
BioHC Half-Life (days) : 6.8829
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 223 Pa (1.67 mm Hg)
Log Koa (Koawin est ): 3.660
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-008
Octanol/air (Koa) model: 1.12E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-007
Mackay model : 1.08E-006
Octanol/air (Koa) model: 8.98E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.8302 E-12 cm3/molecule-sec
Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.582 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 7.82E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1724
Log Koc: 3.236
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 = 2.689 (BCF = 488.7)
log Kow used: 5.70 (expkow database)
Volatilization from Water:
Henry LC: 2.68 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.209 hours
Half-Life from Model Lake : 112.5 hours (4.687 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.89 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 57.39 percent
Total to Air: 42.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.18 5.59 1000
Water 13.3 360 1000
Soil 24.7 720 1000
Sediment 60.8 3.24e+003 0
Persistence Time: 426 hr