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CAS Num: 000764-40-9
SMILES : O=CC=CC=C
CHEM : 2,4-Pentadienal
MOL FOR: C5 H6 O1
MOL WT : 82.10
------------------------------ 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) = 0.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 114.46 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 20 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.66E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.978e+004
log Kow used: 0.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49794 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 : 4.52E-005 atm-m3/mole (4.58E+000 Pa-m3/mole)
Group Method: 8.48E-006 atm-m3/mole (8.59E-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: 1.092E-004 atm-m3/mole (1.107E+001 Pa-m3/mole)
VP: 20 mm Hg (source: MPBPVP)
WS: 1.98E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.96 (KowWin est)
Log Kaw used: -2.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.693
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9931
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0401 (weeks )
Biowin4 (Primary Survey Model) : 3.9259 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9102
Biowin6 (MITI Non-Linear Model): 0.9544
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5910
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): 2.49E+003 Pa (18.7 mm Hg)
Log Koa (Koawin est ): 3.693
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-009
Octanol/air (Koa) model: 1.21E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.35E-008
Mackay model : 9.63E-008
Octanol/air (Koa) model: 9.68E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.5780 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.441 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.129600 E-17 cm3/molecule-sec
Half-Life = 8.843 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
6.99E-008 (Junge-Pankow, Mackay avg)
9.68E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.268 L/kg (MCI method)
Log Koc: 0.514 (MCI method)
Koc : 16.86 L/kg (Kow method)
Log Koc: 1.227 (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) = -0.7131 days (HL = 0.1936 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.241 (BCF = 1.74)
Log BAF Arnot-Gobas method (upper trophic) = 0.241 (BAF = 1.74)
log Kow used: 0.96 (estimated)
Volatilization from Water:
Henry LC: 8.48E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 63.48 hours (2.645 days)
Half-Life from Model Lake : 768.5 hours (32.02 days)
Removal In Wastewater Treatment:
Total removal: 2.35 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.739 4.77 1000
Water 45.1 360 1000
Soil 54.1 720 1000
Sediment 0.0887 3.24e+003 0
Persistence Time: 335 hr