Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 120.78 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 20.8 (Mean VP of Antoine & Grain methods)
BP (exp database): 117.6 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 726.2
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1825.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.55E-003 atm-m3/mole
Group Method: 2.56E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.380E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -0.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.358
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4533
Biowin2 (Non-Linear Model) : 0.4435
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2320 (weeks )
Biowin4 (Primary Survey Model) : 3.9394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6158
Biowin6 (MITI Non-Linear Model): 0.7773
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2319
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): 2.6E+003 Pa (19.5 mm Hg)
Log Koa (Koawin est ): 3.358
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-009
Octanol/air (Koa) model: 5.6E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-008
Mackay model : 9.23E-008
Octanol/air (Koa) model: 4.48E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.9312 E-12 cm3/molecule-sec
Half-Life = 0.537 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.440 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.7E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 27.57
Log Koc: 1.440
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 = 1.242 (BCF = 17.47)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.347 hours
Half-Life from Model Lake : 105.1 hours (4.378 days)
Removal In Wastewater Treatment:
Total removal: 51.70 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 2.03 percent
Total to Air: 49.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.07 12.9 1000
Water 40.4 360 1000
Soil 52.2 720 1000
Sediment 0.291 3.24e+003 0
Persistence Time: 161 hr