Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.17
Log Kow (Exper. database match) = -0.34
Exper. Ref: TSCATS
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 33.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -106.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 910 (Mean VP of Antoine & Grain methods)
MP (exp database): -123 deg C
BP (exp database): 20.1 deg C
VP (exp database): 9.02E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.568e+005
log Kow used: -0.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7667e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.78E-005 atm-m3/mole
Group Method: 6.00E-005 atm-m3/mole
Exper Database: 6.67E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.715E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (exp database)
Log Kaw used: -2.564 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.224
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0112
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1241 (weeks )
Biowin4 (Primary Survey Model) : 3.9808 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9929
Biowin6 (MITI Non-Linear Model): 0.9823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8791
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): 1.2E+005 Pa (902 mm Hg)
Log Koa (Koawin est ): 2.224
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-011
Octanol/air (Koa) model: 4.11E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.01E-010
Mackay model : 2E-009
Octanol/air (Koa) model: 3.29E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9800 E-12 cm3/molecule-sec
Half-Life = 0.630 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.559 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.45E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.498
Log Koc: 0.176
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: -0.34 (expkow database)
Volatilization from Water:
Henry LC: 6.67E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.503 hours
Half-Life from Model Lake : 126.6 hours (5.275 days)
Removal In Wastewater Treatment:
Total removal: 5.20 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.70 percent
Total to Air: 3.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.9 16.2 1000
Water 49.5 360 1000
Soil 46.5 720 1000
Sediment 0.0909 3.24e+003 0
Persistence Time: 253 hr