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CAS Number: 1115-11-3
SMILES : O=CC(=CC)C
CHEM : 2-BUTENAL, 2-METHYL-
MOL FOR: C5 H8 O1
MOL WT : 84.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 109.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -76.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.38E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 117 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.342e+004
log Kow used: 1.15 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.5e+004 mg/L ( deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81031 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.79E-005 atm-m3/mole (8.90E+000 Pa-m3/mole)
Group Method: 1.20E-004 atm-m3/mole (1.21E+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: 1.476E-004 atm-m3/mole (1.496E+001 Pa-m3/mole)
VP: 17.9 mm Hg (source: MPBPVP)
WS: 1.34E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.15 (KowWin est)
Log Kaw used: -2.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.594
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9921
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0356 (weeks )
Biowin4 (Primary Survey Model) : 3.9230 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8803
Biowin6 (MITI Non-Linear Model): 0.9483
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7260
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): 2.23E+003 Pa (16.7 mm Hg)
Log Koa (Koawin est ): 3.594
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-009
Octanol/air (Koa) model: 9.64E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-008
Mackay model : 1.08E-007
Octanol/air (Koa) model: 7.71E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.6960 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.749 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
7.82E-008 (Junge-Pankow, Mackay avg)
7.71E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.877 L/kg (MCI method)
Log Koc: 0.459 (MCI method)
Koc : 21.47 L/kg (Kow method)
Log Koc: 1.332 (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 = 0.425 (BCF = 2.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5642 days (HL = 0.2728 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.353 (BCF = 2.256)
Log BAF Arnot-Gobas method (upper trophic) = 0.353 (BAF = 2.256)
log Kow used: 1.15 (estimated)
Volatilization from Water:
Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.411 hours
Half-Life from Model Lake : 135.9 hours (5.664 days)
Removal In Wastewater Treatment:
Total removal: 7.54 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.72 percent
Total to Air: 5.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.58 4.45 1000
Water 49.4 360 1000
Soil 49 720 1000
Sediment 0.0963 3.24e+003 0
Persistence Time: 220 hr