Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.63
Log Kow (Exper. database match) = -0.77
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 39.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -101.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 119 (Mean VP of Antoine & Grain methods)
MP (exp database): -97.6 deg C
BP (exp database): 64.7 deg C
VP (exp database): 1.27E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.77 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.27E-006 atm-m3/mole
Group Method: 3.62E-006 atm-m3/mole
Exper Database: 4.55E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.017E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.77 (exp database)
Log Kaw used: -3.730 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.960
Log Koa (experimental database): 2.880
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8910
Biowin2 (Non-Linear Model) : 0.9752
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2883 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9310 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7784
Biowin6 (MITI Non-Linear Model): 0.9324
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8893
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): 1.69E+004 Pa (127 mm Hg)
Log Koa (Exp database): 2.880
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-010
Octanol/air (Koa) model: 1.86E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-009
Mackay model : 1.42E-008
Octanol/air (Koa) model: 1.49E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6160 E-12 cm3/molecule-sec
Half-Life = 17.364 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.03E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
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 = 0.500 (BCF = 3.162)
log Kow used: -0.77 (expkow database)
Volatilization from Water:
Henry LC: 4.55E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 73.41 hours (3.059 days)
Half-Life from Model Lake : 848.3 hours (35.35 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.4 272 1000
Water 40.1 208 1000
Soil 49.5 416 1000
Sediment 0.0694 1.87e+003 0
Persistence Time: 259 hr