Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.82
Log Kow (Exper. database match) = 0.88
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 84.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -80.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 108 (Mean VP of Antoine & Grain methods)
MP (exp database): -99 deg C
BP (exp database): 74.8 deg C
VP (exp database): 1.11E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.385e+004
log Kow used: 0.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.1e+004 mg/L (25 deg C)
Exper. Ref: UNION CARBIDE (1974)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65793 mg/L
Wat Sol (Exper. database match) = 71000.00
Exper. Ref: UNION CARBIDE (1974)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.20E-004 atm-m3/mole
Group Method: 1.20E-004 atm-m3/mole
Exper Database: 1.15E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.297E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.88 (exp database)
Log Kaw used: -2.328 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.208
Log Koa (experimental database): 3.390
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9978
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0621 (weeks )
Biowin4 (Primary Survey Model) : 3.9403 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0083
Biowin6 (MITI Non-Linear Model): 0.9831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9311
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): 1.48E+004 Pa (111 mm Hg)
Log Koa (Exp database): 3.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-010
Octanol/air (Koa) model: 6.03E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-009
Mackay model : 1.62E-008
Octanol/air (Koa) model: 4.82E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.4314 E-12 cm3/molecule-sec
Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.047 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.18E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.096
Log Koc: 0.707
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: 0.88 (expkow database)
Volatilization from Water:
Henry LC: 0.000115 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.19 hours
Half-Life from Model Lake : 127.8 hours (5.326 days)
Removal In Wastewater Treatment:
Total removal: 7.31 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.70 percent
Total to Air: 5.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.4 10.9 1000
Water 48.1 360 1000
Soil 48.5 720 1000
Sediment 0.0942 3.24e+003 0
Persistence Time: 229 hr