Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.19
Log Kow (Exper. database match) = 2.27
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 96.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -72.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 71.7 (Mean VP of Antoine & Grain methods)
MP (exp database): -42.2 deg C
BP (exp database): 84.7 deg C
VP (exp database): 7.72E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1382
log Kow used: 2.27 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1540 mg/L (30 deg C)
Exper. Ref: CHIOU,CT ET AL. (1977)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1430.7 mg/L
Wat Sol (Exper. database match) = 1540.00
Exper. Ref: CHIOU,CT ET AL. (1977)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.29E-003 atm-m3/mole
Group Method: 1.51E-002 atm-m3/mole
Exper Database: 6.30E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.561E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (exp database)
Log Kaw used: -0.589 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.859
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0199
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6019 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7274 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4847
Biowin6 (MITI Non-Linear Model): 0.0257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
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): 1.03E+004 Pa (77.2 mm Hg)
Log Koa (Koawin est ): 2.859
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.91E-010
Octanol/air (Koa) model: 1.77E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.05E-008
Mackay model : 2.33E-008
Octanol/air (Koa) model: 1.42E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4424 E-12 cm3/molecule-sec
Half-Life = 4.379 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.551 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.69E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 268
Log Koc: 2.428
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 = 1.048 (BCF = 11.17)
log Kow used: 2.27 (expkow database)
Volatilization from Water:
Henry LC: 0.0063 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.091 hours
Half-Life from Model Lake : 94.11 hours (3.921 days)
Removal In Wastewater Treatment:
Total removal: 71.54 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.21 percent
Total to Air: 70.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 39.7 372 1000
Water 45 900 1000
Soil 15.1 1.8e+003 1000
Sediment 0.25 8.1e+003 0
Persistence Time: 180 hr