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CAS Number: 29902-01-0

SMILES : CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(OC2(=O))CC)C)O)O)C

CHEM :

MOL FOR: C17 H20 O6

MOL WT : 320.35

------------------------------ 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) = 1.58

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

Boiling Pt (deg C): 556.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 239.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.5E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 6E-013 (Modified Grain method)

Subcooled liquid VP: 9.25E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.23E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 417.6

log Kow used: 1.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.399 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 2.83E-009 atm-m3/mole (2.86E-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: 4.542E-018 atm-m3/mole (4.602E-013 Pa-m3/mole)

VP: 4.5E-015 mm Hg (source: MPBPVP)

WS: 418 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.58 (KowWin est)

Log Kaw used: -6.937 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.517

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2609

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0916 (weeks )

Biowin4 (Primary Survey Model) : 4.1024 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9188

Biowin6 (MITI Non-Linear Model): 0.8241

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2050

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): 1.23E-010 Pa (9.25E-013 mm Hg)

Log Koa (Koawin est ): 8.517

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

Mackay model : 2.43E+004

Octanol/air (Koa) model: 8.07E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.00642

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 248.6886 E-12 cm3/molecule-sec

Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.516 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 444.892487 E-17 cm3/molecule-sec

Half-Life = 0.003 Days (at 7E11 mol/cm3)

Half-Life = 3.709 Min

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.00642 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.13 L/kg (MCI method)

Log Koc: 1.006 (MCI method)

Koc : 6.998 L/kg (Kow method)

Log Koc: 0.845 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.709 (BCF = 5.117 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4643 days (HL = 0.003433 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.197 (BCF = 1.573)

Log BAF Arnot-Gobas method (upper trophic) = 0.197 (BAF = 1.573)

log Kow used: 1.58 (estimated)

Volatilization from Water:

Henry LC: 2.83E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.703E+005 hours (1.543E+004 days)

Half-Life from Model Lake : 4.04E+006 hours (1.683E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 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 0.00729 0.0583 1000

Water 39.2 360 1000

Soil 60.8 720 1000

Sediment 0.0884 3.24e+003 0

Persistence Time: 385 hr

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