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CAS Number: 17048-39-4

SMILES : O=C(Oc1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)Oc2cc(C(=O)O)cc(O)c2O)C


MOL FOR: C20 H16 O12

MOL WT : 448.34

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.44

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

Boiling Pt (deg C): 591.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 255.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.25E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 4.33E-013 (Modified Grain method)

Subcooled liquid VP: 1.06E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.42E-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): 344.4

log Kow used: 1.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2450.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Phenols, Poly -acid

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

Bond Method : 4.87E-024 atm-m3/mole (4.93E-019 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: 5.567E-018 atm-m3/mole (5.641E-013 Pa-m3/mole)

VP: 3.25E-015 mm Hg (source: MPBPVP)

WS: 344 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.44 (KowWin est)

Log Kaw used: -21.701 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.141

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.6393

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9699 (weeks )

Biowin4 (Primary Survey Model) : 4.2039 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2928

Biowin6 (MITI Non-Linear Model): 0.9654

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3301

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): 1.41E-010 Pa (1.06E-012 mm Hg)

Log Koa (Koawin est ): 23.141

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

Mackay model : 2.12E+004

Octanol/air (Koa) model: 3.4E+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 = 8.0239 E-12 cm3/molecule-sec

Half-Life = 1.333 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.996 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 8835 L/kg (MCI method)

Log Koc: 3.946 (MCI method)

Koc : 14.28 L/kg (Kow method)

Log Koc: 1.155 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.397E+001 L/mol-sec

Kb Half-Life at pH 8: 13.783 hours

Kb Half-Life at pH 7: 5.743 days

(Total Kb applies only to esters, carbmates, alkyl halides)

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) = -5.2876 days (HL = 5.158e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.151 (BCF = 1.416)

Log BAF Arnot-Gobas method (upper trophic) = 0.151 (BAF = 1.416)

log Kow used: 1.44 (estimated)

Volatilization from Water:

Henry LC: 4.87E-024 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.546E+020 hours (1.061E+019 days)

Half-Life from Model Lake : 2.777E+021 hours (1.157E+020 days)

Removal In Wastewater Treatment:

Total removal: 1.96 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 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 1.19e-010 32 1000

Water 15.1 360 1000

Soil 80.9 720 1000

Sediment 4.01 3.24e+003 0

Persistence Time: 813 hr

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