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CAS Number: 73343-42-7

SMILES : CC(=CCC1=C(Oc2cc(cc(c2C1(=O))O)O)c3c(cc(cc3)O)O)C

CHEM :

MOL FOR: C20 H18 O6

MOL WT : 354.36

------------------------------ 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) = 4.72

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

Boiling Pt (deg C): 556.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 239.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.93E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 7.91E-012 (Modified Grain method)

Subcooled liquid VP: 1.22E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.63E-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): 2.076

log Kow used: 4.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.1663 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 2.69E-020 atm-m3/mole (2.73E-015 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: 1.332E-014 atm-m3/mole (1.350E-009 Pa-m3/mole)

VP: 5.93E-014 mm Hg (source: MPBPVP)

WS: 2.08 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.72 (KowWin est)

Log Kaw used: -17.959 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.679

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1808

Biowin2 (Non-Linear Model) : 0.9679

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5610 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5501 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3253

Biowin6 (MITI Non-Linear Model): 0.0761

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2613

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): 1.63E-009 Pa (1.22E-011 mm Hg)

Log Koa (Koawin est ): 22.679

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

Mackay model : 1.84E+003

Octanol/air (Koa) model: 1.17E+010

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 = 327.1660 E-12 cm3/molecule-sec

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

Half-Life = 23.539 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 111.249992 E-17 cm3/molecule-sec

Half-Life = 0.010 Days (at 7E11 mol/cm3)

Half-Life = 14.834 Min

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 : 6.361E+004 L/kg (MCI method)

Log Koc: 4.804 (MCI method)

Koc : 2.85E+004 L/kg (Kow method)

Log Koc: 4.455 (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 = 2.194 (BCF = 156.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5492 days (HL = 0.02824 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.107 (BCF = 12.79)

Log BAF Arnot-Gobas method (upper trophic) = 1.107 (BAF = 12.79)

log Kow used: 4.72 (estimated)

Volatilization from Water:

Henry LC: 2.69E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.097E+016 hours (1.707E+015 days)

Half-Life from Model Lake : 4.47E+017 hours (1.862E+016 days)

Removal In Wastewater Treatment:

Total removal: 66.90 percent

Total biodegradation: 0.60 percent

Total sludge adsorption: 66.29 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 1.77e-008 0.188 1000

Water 7.14 900 1000

Soil 68.2 1.8e+003 1000

Sediment 24.6 8.1e+003 0

Persistence Time: 2.41e+003 hr

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