Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 125.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -70.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.2
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61.149 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.51E-001 atm-m3/mole
Group Method: 2.34E-001 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.532E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: 1.157 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.763
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8035
Biowin2 (Non-Linear Model) : 0.9640
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2540 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9578 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5639
Biowin6 (MITI Non-Linear Model): 0.6889
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1491
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5589
BioHC Half-Life (days) : 3.6215
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.87E+003 Pa (14 mm Hg)
Log Koa (Koawin est ): 2.763
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-009
Octanol/air (Koa) model: 1.42E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-008
Mackay model : 1.29E-007
Octanol/air (Koa) model: 1.14E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.5467 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 94.1467 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.483 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 506.7
Log Koc: 2.705
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 = 2.317 (BCF = 207.7)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 0.234 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.074 hours
Half-Life from Model Lake : 99.74 hours (4.156 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.03 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 15.15 percent
Total to Air: 83.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.57 1.17 1000
Water 61.7 208 1000
Soil 32.4 416 1000
Sediment 4.27 1.87e+003 0
Persistence Time: 79 hr