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CAS Number: 49624-66-0

SMILES : CC(C)(C1Cc2c(O1)cc3C=C(OC(=O)c3c2O)CO)O

CHEM :

MOL FOR: C15 H16 O6

MOL WT : 292.29

------------------------------ 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) = 2.36

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

Boiling Pt (deg C): 484.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 205.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.3E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 3.07E-010 (Modified Grain method)

Subcooled liquid VP: 1.87E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.49E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 504.2

log Kow used: 2.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4742.1 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 8.67E-013 atm-m3/mole (8.79E-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: 1.754E-015 atm-m3/mole (1.778E-010 Pa-m3/mole)

VP: 2.3E-012 mm Hg (source: MPBPVP)

WS: 504 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.36 (KowWin est)

Log Kaw used: -10.450 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.810

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0598

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5647 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6793 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6959

Biowin6 (MITI Non-Linear Model): 0.5277

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6808

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.49E-008 Pa (1.87E-010 mm Hg)

Log Koa (Koawin est ): 12.810

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

Mackay model : 120

Octanol/air (Koa) model: 1.58

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.992

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 327.7576 E-12 cm3/molecule-sec

Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.496 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.992 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.1 L/kg (MCI method)

Log Koc: 1.004 (MCI method)

Koc : 36.71 L/kg (Kow method)

Log Koc: 1.565 (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 = 0.965 (BCF = 9.233 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4218 days (HL = 0.003786 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.526 (BCF = 3.358)

Log BAF Arnot-Gobas method (upper trophic) = 0.526 (BAF = 3.358)

log Kow used: 2.36 (estimated)

Volatilization from Water:

Henry LC: 8.67E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.155E+009 hours (4.811E+007 days)

Half-Life from Model Lake : 1.259E+010 hours (5.248E+008 days)

Removal In Wastewater Treatment:

Total removal: 2.76 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.66 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 0.024 0.564 1000

Water 39.5 900 1000

Soil 60.4 1.8e+003 1000

Sediment 0.0945 8.1e+003 0

Persistence Time: 813 hr

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