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CAS Num: 003491-63-2
SMILES : CCC=C(c1ccccc1)C=O
CHEM : Benzeneacetaldehyde, à-propylidene-
MOL FOR: C11 H12 O1
MOL WT : 160.22
------------------------------ 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) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 257.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0181 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.42 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 248.3
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 566.82 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 : 3.33E-006 atm-m3/mole (3.38E-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: 1.537E-005 atm-m3/mole (1.557E+000 Pa-m3/mole)
VP: 0.0181 mm Hg (source: MPBPVP)
WS: 248 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -3.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.726
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0840
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8894 (weeks )
Biowin4 (Primary Survey Model) : 3.8181 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7440
Biowin6 (MITI Non-Linear Model): 0.8484
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5726
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): 2.4 Pa (0.018 mm Hg)
Log Koa (Koawin est ): 6.726
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-006
Octanol/air (Koa) model: 1.31E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.51E-005
Mackay model : 0.0001
Octanol/air (Koa) model: 0.000104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.3584 E-12 cm3/molecule-sec
Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.600 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):
7.26E-005 (Junge-Pankow, Mackay avg)
0.000104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 115 L/kg (MCI method)
Log Koc: 2.061 (MCI method)
Koc : 189.6 L/kg (Kow method)
Log Koc: 2.278 (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 = 1.552 (BCF = 35.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1544 days (HL = 0.7007 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.780 (BCF = 60.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.780 (BAF = 60.26)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 223.8 hours (9.327 days)
Half-Life from Model Lake : 2548 hours (106.2 days)
Removal In Wastewater Treatment:
Total removal: 4.84 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.54 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.393 3.68 1000
Water 27.7 360 1000
Soil 71.7 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 438 hr