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CAS Number: 54075-09-1
SMILES : CC=C(C(=O))c1ccccc1
CHEM : (E)-2-phenylbut-2-enal
MOL FOR: C10 H10 O1
MOL WT : 146.19
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0462 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.17 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 752.8
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1781 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 : 2.51E-006 atm-m3/mole (2.54E-001 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: 1.181E-005 atm-m3/mole (1.196E+000 Pa-m3/mole)
VP: 0.0462 mm Hg (source: MPBPVP)
WS: 753 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -3.989 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0907
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9204 (weeks )
Biowin4 (Primary Survey Model) : 3.8384 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7363
Biowin6 (MITI Non-Linear Model): 0.8452
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5466
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): 5.91 Pa (0.0443 mm Hg)
Log Koa (Koawin est ): 6.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.08E-007
Octanol/air (Koa) model: 5.61E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-005
Mackay model : 4.06E-005
Octanol/air (Koa) model: 4.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.3932 E-12 cm3/molecule-sec
Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.652 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec
Half-Life = 0.525 Days (at 7E11 mol/cm3)
Half-Life = 12.593 Hrs
Fraction sorbed to airborne particulates (phi):
2.95E-005 (Junge-Pankow, Mackay avg)
4.49E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.1 L/kg (MCI method)
Log Koc: 1.800 (MCI method)
Koc : 101.6 L/kg (Kow method)
Log Koc: 2.007 (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 = 1.228 (BCF = 16.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2936 days (HL = 0.5086 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.346 (BCF = 22.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.21)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 2.51E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 283.3 hours (11.8 days)
Half-Life from Model Lake : 3192 hours (133 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.67 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.413 3.73 1000
Water 29.9 360 1000
Soil 69.6 720 1000
Sediment 0.132 3.24e+003 0
Persistence Time: 425 hr