Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 292.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00283 (Modified Grain method)
MP (exp database): 9.7 deg C
BP (exp database): 293 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8138
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3119 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.90E-004 atm-m3/mole
Group Method: 1.20E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.939E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -1.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.810
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0700
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9834 (weeks )
Biowin4 (Primary Survey Model) : 3.7698 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7466
Biowin6 (MITI Non-Linear Model): 0.8658
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7247
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): 0.377 Pa (0.00283 mm Hg)
Log Koa (Koawin est ): 6.810
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.95E-006
Octanol/air (Koa) model: 1.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000287
Mackay model : 0.000636
Octanol/air (Koa) model: 0.000127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9766 E-12 cm3/molecule-sec
Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.891 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000461 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3781
Log Koc: 3.578
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 = 2.348 (BCF = 222.6)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 0.0012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.108 hours
Half-Life from Model Lake : 140.2 hours (5.841 days)
Removal In Wastewater Treatment:
Total removal: 85.86 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 80.69 percent
Total to Air: 4.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.84 19.8 1000
Water 11.7 360 1000
Soil 63.4 720 1000
Sediment 23.1 3.24e+003 0
Persistence Time: 545 hr