Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 564.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -72 deg C
BP (exp database): -10 deg C
VP (exp database): 3.00E+03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1634
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.07e+005 mg/L (21 deg C)
Exper. Ref: VENABLE,CS & FUWA,T (1922)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4177e+005 mg/L
Wat Sol (Exper. database match) = 107000.00
Exper. Ref: VENABLE,CS & FUWA,T (1922)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : Incomplete
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.888E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7095
Biowin2 (Non-Linear Model) : 0.8670
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0227 (weeks )
Biowin4 (Primary Survey Model) : 3.7325 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4745
Biowin6 (MITI Non-Linear Model): 0.5548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 4E+005 Pa (3E+003 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.5E-012
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.71E-010
Mackay model : 6E-010
Octanol/air (Koa) model: not available
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): 4.35E-010 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 23.74
Log Koc: 1.376
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 = 1.016 (BCF = 10.38)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 0.0489 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 0.9227 hours (55.36 min)
Half-Life from Model Lake : 85 hours (3.542 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.39 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.67 percent
Total to Air: 97.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 56.3 1e+005 1000
Water 42.3 360 1000
Soil 1.16 720 1000
Sediment 0.198 3.24e+003 0
Persistence Time: 145 hr