Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 134.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -76 deg C
BP (exp database): 124.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.57
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 130.74 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.14E-001 atm-m3/mole
Group Method: 1.62E-001 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.356E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: 1.229 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9119
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5523 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2269 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5087
Biowin6 (MITI Non-Linear Model): 0.5881
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2006
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4023
BioHC Half-Life (days) : 2.5249
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.93E+003 Pa (14.5 mm Hg)
Log Koa (Koawin est ): 2.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-009
Octanol/air (Koa) model: 1E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-008
Mackay model : 1.24E-007
Octanol/air (Koa) model: 8.02E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.3696 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 130.5696 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 9.01E-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 = 2.257 (BCF = 180.7)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 0.162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.075 hours
Half-Life from Model Lake : 99.75 hours (4.156 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.58 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 13.24 percent
Total to Air: 85.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.918 0.717 1000
Water 59.3 208 1000
Soil 36.3 416 1000
Sediment 3.48 1.87e+003 0
Persistence Time: 82.3 hr