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CAS Number: 18085-02-4

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

CHEM :

MOL FOR: C8 H12 O4

MOL WT : 172.18

------------------------------ 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) = 1.18

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

Boiling Pt (deg C): 172.87 (Adapted Stein & Brown method)

Melting Pt (deg C): -84.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.36 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 182 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5933

log Kow used: 1.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12166 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 7.28E-007 atm-m3/mole (7.37E-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: 5.193E-005 atm-m3/mole (5.262E+000 Pa-m3/mole)

VP: 1.36 mm Hg (source: MPBPVP)

WS: 5.93E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.18 (KowWin est)

Log Kaw used: -4.526 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.706

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0139

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0991 (weeks )

Biowin4 (Primary Survey Model) : 4.0572 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9055

Biowin6 (MITI Non-Linear Model): 0.9479

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6602

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): 165 Pa (1.24 mm Hg)

Log Koa (Koawin est ): 5.706

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

Mackay model : 1.81E-008

Octanol/air (Koa) model: 1.25E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.55E-007

Mackay model : 1.45E-006

Octanol/air (Koa) model: 9.98E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.0404 E-12 cm3/molecule-sec

Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.006 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):

1.05E-006 (Junge-Pankow, Mackay avg)

9.98E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 27.96 L/kg (Kow method)

Log Koc: 1.447 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec

Kb Half-Life at pH 8: 51.195 days

Kb Half-Life at pH 7: 1.402 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.444 (BCF = 2.777 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.5182 days (HL = 0.003033 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.081 (BCF = 1.205)

Log BAF Arnot-Gobas method (upper trophic) = 0.081 (BAF = 1.205)

log Kow used: 1.18 (estimated)

Volatilization from Water:

Henry LC: 7.28E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1057 hours (44.03 days)

Half-Life from Model Lake : 1.164E+004 hours (484.9 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.716 5.94 1000

Water 39.6 360 1000

Soil 59.6 720 1000

Sediment 0.0892 3.24e+003 0

Persistence Time: 379 hr

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