Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.83
Log Kow (Exper. database match) = 0.83
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): -16.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -105.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -56.5 deg C
BP (exp database): -78.48 deg C
VP (exp database): 4.83E+04 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.572e+004
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1480 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1474.9 mg/L
Wat Sol (Exper. database match) = 1480.00
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-002 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.52E-02 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.711E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -0.207 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.037
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7266
Biowin2 (Non-Linear Model) : 0.9156
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1019 (weeks )
Biowin4 (Primary Survey Model) : 3.7842 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5812
Biowin6 (MITI Non-Linear Model): 0.7782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 6.44E+006 Pa (4.83E+004 mm Hg)
Log Koa (Koawin est ): 1.037
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.66E-013
Octanol/air (Koa) model: 2.67E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.68E-011
Mackay model : 3.73E-011
Octanol/air (Koa) model: 2.14E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.7E-011 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.498
Log Koc: 0.176
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: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 0.0152 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.7025 hours (42.15 min)
Half-Life from Model Lake : 63.29 hours (2.637 days)
Removal In Wastewater Treatment:
Total removal: 85.60 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 0.48 percent
Total to Air: 85.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 55.6 1e+005 1000
Water 42.5 360 1000
Soil 1.79 720 1000
Sediment 0.0827 3.24e+003 0
Persistence Time: 146 hr