Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.17
Log Kow (Exper. database match) = 0.03
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 28.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -99.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 592 (Mean VP of Antoine & Grain methods)
MP (exp database): -99 deg C
BP (exp database): 31.7 deg C
VP (exp database): 5.86E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.293e+005
log Kow used: 0.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.3e+005 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9153e+005 mg/L
Wat Sol (Exper. database match) = 230000.00
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 : 2.40E-004 atm-m3/mole
Group Method: 2.03E-004 atm-m3/mole
Exper Database: 2.23E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.618E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.03 (exp database)
Log Kaw used: -2.040 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.070
Log Koa (experimental database): 1.750
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8931
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2067 (weeks )
Biowin4 (Primary Survey Model) : 3.9901 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8776
Biowin6 (MITI Non-Linear Model): 0.9629
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9284
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): 7.81E+004 Pa (586 mm Hg)
Log Koa (Exp database): 1.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.84E-011
Octanol/air (Koa) model: 1.38E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.39E-009
Mackay model : 3.07E-009
Octanol/air (Koa) model: 1.1E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2176 E-12 cm3/molecule-sec
Half-Life = 49.154 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.23E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.15
Log Koc: 0.332
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.570E+001 L/mol-sec
Kb Half-Life at pH 8: 12.266 hours
Kb Half-Life at pH 7: 5.111 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.03 (expkow database)
Volatilization from Water:
Henry LC: 0.000223 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.825 hours
Half-Life from Model Lake : 95.8 hours (3.992 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.61 percent
Total to Air: 9.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 26.6 1.13e+003 1000
Water 43 360 1000
Soil 30.3 720 1000
Sediment 0.0794 3.24e+003 0
Persistence Time: 229 hr