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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:


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

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