Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 95.29 (Adapted Stein & Brown method)
Melting Pt (deg C): -76.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 55.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -92 deg C
BP (exp database): 94 deg C
VP (exp database): 4.91E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2813
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3000 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5606.7 mg/L
Wat Sol (Exper. database match) = 3000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.34E-002 atm-m3/mole
Group Method: 1.12E-002 atm-m3/mole
Exper Database: 2.16E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.581E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -1.054 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4609
Biowin2 (Non-Linear Model) : 0.5002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2675 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9626 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5829
Biowin6 (MITI Non-Linear Model): 0.7151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0389
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): 6.55E+003 Pa (49.1 mm Hg)
Log Koa (Koawin est ): 2.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-010
Octanol/air (Koa) model: 2.16E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-008
Mackay model : 3.67E-008
Octanol/air (Koa) model: 1.73E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.5348 E-12 cm3/molecule-sec
Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.758 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
Half-Life = 1.310 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Hrs
Fraction sorbed to airborne particulates (phi): 2.66E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 14.95
Log Koc: 1.175
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 = 0.759 (BCF = 5.743)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 0.00216 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.293 hours
Half-Life from Model Lake : 98.02 hours (4.084 days)
Removal In Wastewater Treatment:
Total removal: 47.40 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.30 percent
Total to Air: 46.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.09 4.69 1000
Water 57.9 208 1000
Soil 36.9 416 1000
Sediment 0.167 1.87e+003 0
Persistence Time: 89.7 hr