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CAS Number: 2756-87-8

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

CHEM :

MOL FOR: C5 H6 O4

MOL WT : 130.10

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.93

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

Boiling Pt (deg C): 237.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 40.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0372 (Modified Grain method)

VP (Pa, 25 deg C) : 4.97 (Modified Grain method)

Subcooled liquid VP: 0.0511 mm Hg (25 deg C, Mod-Grain method)

: 6.81 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.685e+004

log Kow used: 0.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.2564e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters-acid

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

Bond Method : 4.33E-010 atm-m3/mole (4.38E-005 Pa-m3/mole)

Group Method: 3.38E-011 atm-m3/mole (3.42E-006 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.728E-007 atm-m3/mole (1.751E-002 Pa-m3/mole)

VP: 0.0372 mm Hg (source: MPBPVP)

WS: 3.69E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.93 (KowWin est)

Log Kaw used: -7.752 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.682

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9325

Biowin2 (Non-Linear Model) : 0.9972

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4165 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2746 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8628

Biowin6 (MITI Non-Linear Model): 0.9189

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9681

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): 6.81 Pa (0.0511 mm Hg)

Log Koa (Koawin est ): 8.682

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

Mackay model : 4.4E-007

Octanol/air (Koa) model: 0.000118

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.59E-005

Mackay model : 3.52E-005

Octanol/air (Koa) model: 0.00935

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.6466 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 8.5776 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.399 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.247 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

2.56E-005 (Junge-Pankow, Mackay avg)

0.00935 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 4.023 L/kg (Kow method)

Log Koc: 0.605 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.256E-001 L/mol-sec

Kb Half-Life at pH 8: 35.553 days

Kb Half-Life at pH 7: 355.535 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5232 days (HL = 0.02998 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.136 (BCF = 1.368)

Log BAF Arnot-Gobas method (upper trophic) = 0.136 (BAF = 1.368)

log Kow used: 0.93 (estimated)

Volatilization from Water:

Henry LC: 3.38E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.976E+007 hours (8.232E+005 days)

Half-Life from Model Lake : 2.155E+008 hours (8.981E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 0.00118 30.3 1000

Water 33.5 208 1000

Soil 66.5 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 391 hr

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