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CAS Num: 000078-84-2
SMILES : O=CC(C)C
CHEM : Propanal, 2-methyl-
MOL FOR: C4 H8 O1
MOL WT : 72.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 69.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -92.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 164 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.19E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -65.9 deg C
BP (exp database): 64.5 deg C
VP (exp database): 1.73E+02 mm Hg (2.31E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.124e+004
log Kow used: 0.74 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 8.9e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1026e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-004 atm-m3/mole (1.21E+001 Pa-m3/mole)
Group Method: 1.86E-004 atm-m3/mole (1.88E+001 Pa-m3/mole)
Exper Database: 1.80E-04 atm-m3/mole (1.82E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.981E-004 atm-m3/mole (5.047E+001 Pa-m3/mole)
VP: 164 mm Hg (source: MPBPVP)
WS: 3.12E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.74 (KowWin est)
Log Kaw used: -2.133 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.873
Log Koa (experimental database): None
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) : 0.8592
Biowin6 (MITI Non-Linear Model): 0.9580
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6337
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): 2.31E+004 Pa (173 mm Hg)
Log Koa (Koawin est ): 2.873
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-010
Octanol/air (Koa) model: 1.83E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.7E-009
Mackay model : 1.04E-008
Octanol/air (Koa) model: 1.47E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.2757 E-12 cm3/molecule-sec
Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.514 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.55E-009 (Junge-Pankow, Mackay avg)
1.47E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.508 L/kg (MCI method)
Log Koc: 0.179 (MCI method)
Koc : 12.74 L/kg (Kow method)
Log Koc: 1.105 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9482 days (HL = 0.1127 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.137 (BCF = 1.372)
Log BAF Arnot-Gobas method (upper trophic) = 0.137 (BAF = 1.372)
log Kow used: 0.74 (estimated)
Volatilization from Water:
Henry LC: 0.00018 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.629 hours
Half-Life from Model Lake : 110.8 hours (4.616 days)
Removal In Wastewater Treatment:
Total removal: 9.82 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.65 percent
Total to Air: 8.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.08 9.76 1000
Water 52.3 360 1000
Soil 43.5 720 1000
Sediment 0.099 3.24e+003 0
Persistence Time: 190 hr