Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.35
Log Kow (Exper. database match) = 0.35
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 9.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -110.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -92 deg C
BP (exp database): -19.1 deg C
VP (exp database): 3.89E+03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.702e+004
log Kow used: 0.35 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4e+005 mg/L (20 deg C)
Exper. Ref: PICKRELL,JA ET AL. (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9694e+005 mg/L
Wat Sol (Exper. database match) = 400000.00
Exper. Ref: PICKRELL,JA ET AL. (1983)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.29E-005 atm-m3/mole
Group Method: 6.14E-005 atm-m3/mole
Exper Database: 3.37E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.267E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (exp database)
Log Kaw used: -4.861 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0179
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1551 (weeks )
Biowin4 (Primary Survey Model) : 4.0011 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0342
Biowin6 (MITI Non-Linear Model): 0.9879
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9587
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): 5.19E+005 Pa (3.89E+003 mm Hg)
Log Koa (Koawin est ): 5.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.78E-012
Octanol/air (Koa) model: 3.99E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.09E-010
Mackay model : 4.63E-010
Octanol/air (Koa) model: 3.19E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1300 E-12 cm3/molecule-sec
Half-Life = 1.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.36E-010 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
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 = 0.500 (BCF = 3.162)
log Kow used: 0.35 (expkow database)
Volatilization from Water:
Henry LC: 3.37E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 952.6 hours (39.69 days)
Half-Life from Model Lake : 1.044E+004 hours (434.9 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.13 27.4 1000
Water 44.2 360 1000
Soil 53.5 720 1000
Sediment 0.0826 3.24e+003 0
Persistence Time: 390 hr