Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 291.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000657 (Modified Grain method)
Subcooled liquid VP: 0.00314 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1302
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1595.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.71E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.090E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -6.955 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.495
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3644
Biowin2 (Non-Linear Model) : 0.1382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5026 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0692
Biowin6 (MITI Non-Linear Model): 0.0157
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2403
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): 0.419 Pa (0.00314 mm Hg)
Log Koa (Koawin est ): 8.495
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.17E-006
Octanol/air (Koa) model: 7.67E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000259
Mackay model : 0.000573
Octanol/air (Koa) model: 0.0061
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.1248 E-12 cm3/molecule-sec
Half-Life = 9.509 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 114.109 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000416 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1149
Log Koc: 3.060
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 = 0.483 (BCF = 3.04)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 2.71E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.768E+005 hours (1.153E+004 days)
Half-Life from Model Lake : 3.019E+006 hours (1.258E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0306 228 1000
Water 32.2 900 1000
Soil 67.7 1.8e+003 1000
Sediment 0.0832 8.1e+003 0
Persistence Time: 1.2e+003 hr