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CAS Number: 943632-92-6

SMILES : CC=CC1=CC2=C(c3c(C(O2)OC(C)C)c(c(c(c3O)O)OC)C(=O))C(=O)O1


MOL FOR: C20 H20 O8

MOL WT : 388.38

------------------------------ 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) = 1.22

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

Boiling Pt (deg C): 561.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 241.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.87E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 5.15E-012 (Modified Grain method)

Subcooled liquid VP: 8.51E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.13E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 326

log Kow used: 1.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 942.14 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)


Vinyl/Allyl Ethers

Phenols, Poly

Vinyl/Allyl Esters

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

Bond Method : 1.53E-019 atm-m3/mole (1.55E-014 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: 6.066E-017 atm-m3/mole (6.147E-012 Pa-m3/mole)

VP: 3.87E-014 mm Hg (source: MPBPVP)

WS: 326 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.22 (KowWin est)

Log Kaw used: -17.204 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.424

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6903

Biowin2 (Non-Linear Model) : 0.9974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5407 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8500 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5983

Biowin6 (MITI Non-Linear Model): 0.2525

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2838

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): 1.13E-009 Pa (8.51E-012 mm Hg)

Log Koa (Koawin est ): 18.424

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

Mackay model : 2.64E+003

Octanol/air (Koa) model: 6.52E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 427.2925 E-12 cm3/molecule-sec

Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.023 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 15.764999 E-17 cm3/molecule-sec

Half-Life = 0.073 Days (at 7E11 mol/cm3)

Half-Life = 1.745 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 107.8 L/kg (MCI method)

Log Koc: 2.033 (MCI method)

Koc : 32.62 L/kg (Kow method)

Log Koc: 1.513 (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 = 0.474 (BCF = 2.979 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.0398 days (HL = 0.0009123 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.092 (BCF = 1.236)

Log BAF Arnot-Gobas method (upper trophic) = 0.092 (BAF = 1.236)

log Kow used: 1.22 (estimated)

Volatilization from Water:

Henry LC: 1.53E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.541E+015 hours (3.142E+014 days)

Half-Life from Model Lake : 8.227E+016 hours (3.428E+015 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 2.17e-007 0.447 1000

Water 16.9 900 1000

Soil 83 1.8e+003 1000

Sediment 0.12 8.1e+003 0

Persistence Time: 1.62e+003 hr

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