Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.73
Log Kow (Exper. database match) = 0.73
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 76.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -83.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 119 (Mean VP of Antoine & Grain methods)
MP (exp database): -93.2 deg C
BP (exp database): 72.5 deg C
VP (exp database): 9.02E+01 mm Hg at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.025e+004
log Kow used: 0.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2e+004 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39371 mg/L
Wat Sol (Exper. database match) = 20000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.17E-003 atm-m3/mole
Group Method: 3.01E-004 atm-m3/mole
Exper Database: 5.11E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.456E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.73 (exp database)
Log Kaw used: -1.680 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.410
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8807
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1491 (weeks )
Biowin4 (Primary Survey Model) : 3.9525 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8187
Biowin6 (MITI Non-Linear Model): 0.9303
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7078
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): 1.2E+004 Pa (90.2 mm Hg)
Log Koa (Koawin est ): 2.410
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-010
Octanol/air (Koa) model: 6.31E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.01E-009
Mackay model : 2E-008
Octanol/air (Koa) model: 5.05E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.3422 E-12 cm3/molecule-sec
Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.872 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.131
Log Koc: 0.788
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.666E-001 L/mol-sec
Kb Half-Life at pH 8: 14.157 days
Kb Half-Life at pH 7: 141.574 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.73 (expkow database)
Volatilization from Water:
Henry LC: 0.000511 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.01 hours
Half-Life from Model Lake : 99.73 hours (4.155 days)
Removal In Wastewater Treatment:
Total removal: 19.94 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.49 percent
Total to Air: 18.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.46 9.17 1000
Water 60.2 360 1000
Soil 33.2 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 131 hr