Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 255.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0156 (Modified Grain method)
Subcooled liquid VP: 0.0199 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): 215.7
log Kow used: 2.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 318.72 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Allylic/Vinyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.23E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.382E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (KowWin est)
Log Kaw used: -2.670 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.370
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9854
Biowin2 (Non-Linear Model) : 0.9963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7959 (weeks )
Biowin4 (Primary Survey Model) : 3.5730 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4841
Biowin6 (MITI Non-Linear Model): 0.3311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4804
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.65 Pa (0.0199 mm Hg)
Log Koa (Koawin est ): 5.370
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-006
Octanol/air (Koa) model: 5.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.08E-005
Mackay model : 9.04E-005
Octanol/air (Koa) model: 4.6E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.5211 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.240 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.194 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 6.56E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 590.9
Log Koc: 2.772
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 = 1.376 (BCF = 23.75)
log Kow used: 2.70 (estimated)
Volatilization from Water:
Henry LC: 5.23E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.72 hours
Half-Life from Model Lake : 261.6 hours (10.9 days)
Removal In Wastewater Treatment:
Total removal: 6.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.64 percent
Total to Air: 2.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0502 0.371 1000
Water 24.7 360 1000
Soil 75 720 1000
Sediment 0.24 3.24e+003 0
Persistence Time: 419 hr