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CAS Num: 000620-80-4
SMILES : CC(=O)C(=Cc1ccccc1)C(=O)OCC
CHEM : Ethylacetoacetate, benzal
MOL FOR: C13 H14 O3
MOL WT : 218.25
------------------------------ 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) = 2.13
Log Kow (Exper. database match) = 2.21
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00113 (Modified Grain method)
VP (Pa, 25 deg C) : 0.15 (Modified Grain method)
MP (exp database): 60.5 deg C
BP (exp database): 296 deg C
Subcooled liquid VP: 0.00241 mm Hg (25 deg C, Mod-Grain method)
: 0.322 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 455.8
log Kow used: 2.21 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 140.03 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-009 atm-m3/mole (2.36E-004 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: 7.119E-007 atm-m3/mole (7.214E-002 Pa-m3/mole)
VP: 0.00113 mm Hg (source: MPBPVP)
WS: 456 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (exp database)
Log Kaw used: -7.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.231
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8566 (weeks )
Biowin4 (Primary Survey Model) : 3.7445 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6218
Biowin6 (MITI Non-Linear Model): 0.6461
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1504
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): 0.321 Pa (0.00241 mm Hg)
Log Koa (Koawin est ): 9.231
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-006
Octanol/air (Koa) model: 0.000418
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000337
Mackay model : 0.000746
Octanol/air (Koa) model: 0.0323
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.9703 E-12 cm3/molecule-sec
Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.144 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec
Half-Life = 0.202 Days (at 7E11 mol/cm3)
Half-Life = 4.851 Hrs
Fraction sorbed to airborne particulates (phi):
0.000542 (Junge-Pankow, Mackay avg)
0.0323 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 144.6 L/kg (MCI method)
Log Koc: 2.160 (MCI method)
Koc : 189.5 L/kg (Kow method)
Log Koc: 2.278 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
Kb Half-Life at pH 8: 11.238 years
Kb Half-Life at pH 7: 112.381 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.125 (BCF = 13.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4439 days (HL = 0.03598 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.848 (BCF = 7.041)
Log BAF Arnot-Gobas method (upper trophic) = 0.848 (BAF = 7.041)
log Kow used: 2.21 (expkow database)
Volatilization from Water:
Henry LC: 2.33E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.712E+005 hours (1.547E+004 days)
Half-Life from Model Lake : 4.05E+006 hours (1.687E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.49 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.037 3.06 1000
Water 19.4 360 1000
Soil 80.4 720 1000
Sediment 0.146 3.24e+003 0
Persistence Time: 699 hr