Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 348.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method)
Subcooled liquid VP: 0.000147 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2519
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11836 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.22E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.240E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -10.671 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9387
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7878 (weeks )
Biowin4 (Primary Survey Model) : 3.7612 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5644
Biowin6 (MITI Non-Linear Model): 0.4911
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6724
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): 0.0196 Pa (0.000147 mm Hg)
Log Koa (Koawin est ): 12.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000153
Octanol/air (Koa) model: 0.34
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0055
Mackay model : 0.0121
Octanol/air (Koa) model: 0.965
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1111 E-12 cm3/molecule-sec
Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.382 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 362.8
Log Koc: 2.560
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 = 0.435 (BCF = 2.724)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 5.22E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.571E+009 hours (6.547E+007 days)
Half-Life from Model Lake : 1.714E+010 hours (7.142E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1e-005 12.8 1000
Water 29.5 360 1000
Soil 70.4 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 649 hr