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CAS Number: 20521-42-0
SMILES : O=CC(=CC)C=C
CHEM : 2-BUTENAL, 2-ETHENYL-
MOL FOR: C6 H8 O1
MOL WT : 96.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 131.29 (Adapted Stein & Brown method)
Melting Pt (deg C): -65.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.44 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.26E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6240
log Kow used: 1.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27823 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 : 7.08E-005 atm-m3/mole (7.17E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.914E-004 atm-m3/mole (1.939E+001 Pa-m3/mole)
VP: 9.44 mm Hg (source: MPBPVP)
WS: 6.24E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.50 (KowWin est)
Log Kaw used: -2.538 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9864
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0091 (weeks )
Biowin4 (Primary Survey Model) : 3.9057 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8627
Biowin6 (MITI Non-Linear Model): 0.9326
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5850
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): 1.16E+003 Pa (8.73 mm Hg)
Log Koa (Koawin est ): 4.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.58E-009
Octanol/air (Koa) model: 2.68E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.31E-008
Mackay model : 2.06E-007
Octanol/air (Koa) model: 2.14E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.2940 E-12 cm3/molecule-sec
Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.966 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec
Half-Life = 1.360 Days (at 7E11 mol/cm3)
Half-Life = 32.650 Hrs
Fraction sorbed to airborne particulates (phi):
1.5E-007 (Junge-Pankow, Mackay avg)
2.14E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.488 L/kg (MCI method)
Log Koc: 0.739 (MCI method)
Koc : 33.54 L/kg (Kow method)
Log Koc: 1.526 (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 v3.01):
Log BCF from regression-based method = 0.659 (BCF = 4.559 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4346 days (HL = 0.3676 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.604 (BCF = 4.021)
Log BAF Arnot-Gobas method (upper trophic) = 0.604 (BAF = 4.021)
log Kow used: 1.50 (estimated)
Volatilization from Water:
Henry LC: 7.08E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.108 hours
Half-Life from Model Lake : 181.6 hours (7.566 days)
Removal In Wastewater Treatment:
Total removal: 5.50 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 3.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.927 3.51 1000
Water 45 360 1000
Soil 54 720 1000
Sediment 0.0928 3.24e+003 0
Persistence Time: 266 hr