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CAS Number: 4337-04-6

SMILES : CCCC(=O)OCC(C1C(=C(C(=O)O1)OC(=O)CCC)O)O

CHEM :

MOL FOR: C14 H20 O8

MOL WT : 316.31

------------------------------ 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) = -0.53

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

Boiling Pt (deg C): 457.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 129.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.55E-008 (Modified Grain method)

Subcooled liquid VP: 1.3E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.73E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.997e+004

log Kow used: -0.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9203.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Esters

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 8.90E-013 atm-m3/mole (9.02E-008 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: 5.366E-016 atm-m3/mole (5.437E-011 Pa-m3/mole)

VP: 1.16E-010 mm Hg (source: MPBPVP)

WS: 9E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.53 (KowWin est)

Log Kaw used: -10.439 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.909

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4370

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2407 (weeks )

Biowin4 (Primary Survey Model) : 4.3372 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3343

Biowin6 (MITI Non-Linear Model): 0.9910

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4616

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): 1.73E-007 Pa (1.3E-009 mm Hg)

Log Koa (Koawin est ): 9.909

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

Mackay model : 17.3

Octanol/air (Koa) model: 0.00199

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 0.137

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.6786 E-12 cm3/molecule-sec

Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.265 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

0.137 (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 : 0.4763 L/kg (Kow method)

Log Koc: -0.322 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.154E-001 L/mol-sec

Kb Half-Life at pH 8: 69.490 days

Kb Half-Life at pH 7: 1.903 years

(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) = -4.4826 days (HL = 3.292e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8987)

Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8987)

log Kow used: -0.53 (estimated)

Volatilization from Water:

Henry LC: 8.9E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.17E+009 hours (4.875E+007 days)

Half-Life from Model Lake : 1.276E+010 hours (5.318E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.0131 3.81 1000

Water 30.8 360 1000

Soil 69.1 720 1000

Sediment 0.0693 3.24e+003 0

Persistence Time: 628 hr

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