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CAS Number: 52946-22-2

SMILES : CC(=O)Oc1ccc(cc1)C(C=C)OC(=O)C


MOL FOR: C13 H14 O4

MOL WT : 234.25

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.45

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 287.16 (Adapted Stein & Brown method)

Melting Pt (deg C): -3.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00385 (Modified Grain method)

VP (Pa, 25 deg C) : 0.513 (Modified Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 233.4

log Kow used: 2.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 215.03 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.24E-007 atm-m3/mole (2.27E-002 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: 5.084E-006 atm-m3/mole (5.152E-001 Pa-m3/mole)

VP: 0.00385 mm Hg (source: MPBPVP)

WS: 233 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.45 (KowWin est)

Log Kaw used: -5.038 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.488

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9844

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9619 (weeks )

Biowin4 (Primary Survey Model) : 3.9677 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7452

Biowin6 (MITI Non-Linear Model): 0.8209

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4514

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): 0.513 Pa (0.00385 mm Hg)

Log Koa (Koawin est ): 7.488

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.84E-006

Octanol/air (Koa) model: 7.55E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000211

Mackay model : 0.000467

Octanol/air (Koa) model: 0.000604

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.8861 E-12 cm3/molecule-sec

Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.903 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.000339 (Junge-Pankow, Mackay avg)

0.000604 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 154.5 L/kg (MCI method)

Log Koc: 2.189 (MCI method)

Koc : 141 L/kg (Kow method)

Log Koc: 2.149 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.485E+000 L/mol-sec

Kb Half-Life at pH 8: 5.401 days

Kb Half-Life at pH 7: 54.010 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.284 (BCF = 19.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9442 days (HL = 0.01137 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.613 (BCF = 4.102)

Log BAF Arnot-Gobas method (upper trophic) = 0.613 (BAF = 4.102)

log Kow used: 2.45 (estimated)

Volatilization from Water:

Henry LC: 2.24E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4002 hours (166.7 days)

Half-Life from Model Lake : 4.379E+004 hours (1824 days)

Removal In Wastewater Treatment:

Total removal: 2.97 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.86 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.505 5.82 1000

Water 25.9 360 1000

Soil 73.4 720 1000

Sediment 0.205 3.24e+003 0

Persistence Time: 472 hr

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