Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.13
Log Kow (Exper. database match) = 0.81
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 154.98 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.04 (Mean VP of Antoine & Grain methods)
MP (exp database): -31 deg C
BP (exp database): 155.4 deg C
VP (exp database): 4.33E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.408e+004
log Kow used: 0.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.5e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44013 mg/L
Wat Sol (Exper. database match) = 25000.00
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 : 5.11E-005 atm-m3/mole
Group Method: 1.28E-005 atm-m3/mole
Exper Database: 9.00E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.167E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.81 (exp database)
Log Kaw used: -3.434 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.244
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7077
Biowin2 (Non-Linear Model) : 0.7617
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9598 (weeks )
Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6365
Biowin6 (MITI Non-Linear Model): 0.8466
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1559
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): 577 Pa (4.33 mm Hg)
Log Koa (Koawin est ): 4.244
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.2E-009
Octanol/air (Koa) model: 4.31E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.88E-007
Mackay model : 4.16E-007
Octanol/air (Koa) model: 3.44E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0971 E-12 cm3/molecule-sec
Half-Life = 0.884 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.610 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.02E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 15.15
Log Koc: 1.180
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: 0.81 (expkow database)
Volatilization from Water:
Henry LC: 9E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 65.46 hours (2.727 days)
Half-Life from Model Lake : 797.2 hours (33.22 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4 40.2 1000
Water 44.3 360 1000
Soil 51.6 720 1000
Sediment 0.0861 3.24e+003 0
Persistence Time: 347 hr