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CAS Number: 39012-86-7

SMILES : Cc1c(c(c2c(c1O)C3(C(=CC(=C(C3(=O))C(=O)C)O([Na]))O2)C)C(=O)C)O

CHEM :

MOL FOR: C18 H15 O7 Na1

MOL WT : 366.31

------------------------------ 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) = -2.09

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

Boiling Pt (deg C): 743.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 326.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.09E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 1.21E-018 (Modified Grain method)

Subcooled liquid VP: 2.3E-017 mm Hg (25 deg C, Mod-Grain method)

: 3.07E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -2.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 37140 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Alcohols

Phenols, Poly

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

Bond Method : 9.70E-022 atm-m3/mole (9.82E-017 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: 4.381E-027 atm-m3/mole (4.439E-022 Pa-m3/mole)

VP: 9.09E-021 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.09 (KowWin est)

Log Kaw used: -19.402 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.312

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9971

Biowin2 (Non-Linear Model) : 0.6894

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2985 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3483 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6423

Biowin6 (MITI Non-Linear Model): 0.3063

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8856

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): 3.07E-015 Pa (2.3E-017 mm Hg)

Log Koa (Koawin est ): 17.312

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

Mackay model : 9.78E+008

Octanol/air (Koa) model: 5.04E+004

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 = 432.0004 E-12 cm3/molecule-sec

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

Half-Life = 17.827 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.935000 E-17 cm3/molecule-sec

Half-Life = 0.105 Days (at 7E11 mol/cm3)

Half-Life = 2.515 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 : 145 L/kg (MCI method)

Log Koc: 2.161 (MCI method)

Koc : 1.375 L/kg (Kow method)

Log Koc: 0.138 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.0322 days (HL = 0.0009286 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.028 (BCF = 1.067)

Log BAF Arnot-Gobas method (upper trophic) = 0.028 (BAF = 1.067)

log Kow used: 0.99 (estimated)

Volatilization from Water:

Henry LC: 9.7E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.155E+018 hours (4.813E+016 days)

Half-Life from Model Lake : 1.26E+019 hours (5.251E+017 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.000798 0.481 1000

Water 15.8 900 1000

Soil 84 1.8e+003 1000

Sediment 0.142 8.1e+003 0

Persistence Time: 1.63e+003 hr

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