Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 20.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -114.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -113 deg C
BP (exp database): 7.4 deg C
VP (exp database): 1.49E+03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.579e+004
log Kow used: 0.56 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+004 mg/L (25 deg C)
Exper. Ref: YAWS,CL (1992A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3277e+005 mg/L
Wat Sol (Exper. database match) = 50000.00
Exper. Ref: YAWS,CL (1992A)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.14E-003 atm-m3/mole
Group Method: 6.74E-004 atm-m3/mole
Exper Database: 1.20E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.313E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.56 (KowWin est)
Log Kaw used: -1.309 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3716
Biowin2 (Non-Linear Model) : 0.2186
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0577 (weeks )
Biowin4 (Primary Survey Model) : 3.7513 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5851
Biowin6 (MITI Non-Linear Model): 0.7599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4457
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): 1.99E+005 Pa (1.49E+003 mm Hg)
Log Koa (Koawin est ): 1.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-011
Octanol/air (Koa) model: 1.82E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-010
Mackay model : 1.21E-009
Octanol/air (Koa) model: 1.45E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0030 E-12 cm3/molecule-sec
Half-Life = 1.527 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.328 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.77E-010 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.383
Log Koc: 0.377
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: 0.56 (estimated)
Volatilization from Water:
Henry LC: 0.0012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.169 hours
Half-Life from Model Lake : 77.76 hours (3.24 days)
Removal In Wastewater Treatment:
Total removal: 34.33 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.27 percent
Total to Air: 32.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 22.7 36.6 1000
Water 59.5 360 1000
Soil 17.7 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 118 hr