Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 126.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.909 (Modified Grain method)
MP (exp database): 97 deg C
Subcooled liquid VP: 4.54 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): 1e+006
log Kow used: -1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.06E-005 atm-m3/mole
Group Method: 1.28E-008 atm-m3/mole
Exper Database: 2.42E-08 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.182E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.63 (KowWin est)
Log Kaw used: -6.005 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1623
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2488 (weeks )
Biowin4 (Primary Survey Model) : 4.0872 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1554
Biowin6 (MITI Non-Linear Model): 0.9931
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1174
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): 605 Pa (4.54 mm Hg)
Log Koa (Koawin est ): 4.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.96E-009
Octanol/air (Koa) model: 5.82E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-007
Mackay model : 3.96E-007
Octanol/air (Koa) model: 4.66E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.3517 E-12 cm3/molecule-sec
Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.496 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.88E-007 (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: -1.63 (estimated)
Volatilization from Water:
Henry LC: 2.42E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.875E+004 hours (781.2 days)
Half-Life from Model Lake : 2.046E+005 hours (8525 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.478 25.9 1000
Water 40.5 360 1000
Soil 59 720 1000
Sediment 0.074 3.24e+003 0
Persistence Time: 519 hr