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CAS Number: 27297-45-6

SMILES : c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

CHEM :

MOL FOR: C21 H22 O12

MOL WT : 466.40

------------------------------ 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) = -0.28

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

Boiling Pt (deg C): 742.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 325.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.99E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 5.32E-021 (Modified Grain method)

Subcooled liquid VP: 1E-019 mm Hg (25 deg C, Mod-Grain method)

: 1.34E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7694

log Kow used: -0.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 4.57E-033 atm-m3/mole (4.63E-028 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: 3.182E-027 atm-m3/mole (3.225E-022 Pa-m3/mole)

VP: 3.99E-023 mm Hg (source: MPBPVP)

WS: 7.69E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.28 (KowWin est)

Log Kaw used: -30.729 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.449

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0677

Biowin2 (Non-Linear Model) : 0.3608

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9359 (weeks )

Biowin4 (Primary Survey Model) : 3.8868 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6974

Biowin6 (MITI Non-Linear Model): 0.0751

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7803

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): 1.33E-017 Pa (1E-019 mm Hg)

Log Koa (Koawin est ): 30.449

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

Mackay model : 2.25E+011

Octanol/air (Koa) model: 6.9E+017

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 = 319.6653 E-12 cm3/molecule-sec

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

Half-Life = 24.091 Min

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 : 146.9 L/kg (MCI method)

Log Koc: 2.167 (MCI method)

Koc : 4.842 L/kg (Kow method)

Log Koc: 0.685 (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) = -4.6406 days (HL = 2.288e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9032)

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9032)

log Kow used: -0.28 (estimated)

Volatilization from Water:

Henry LC: 4.57E-033 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.767E+029 hours (1.153E+028 days)

Half-Life from Model Lake : 3.018E+030 hours (1.258E+029 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 1.96e-012 0.803 1000

Water 18.4 360 1000

Soil 81.5 720 1000

Sediment 0.14 3.24e+003 0

Persistence Time: 756 hr

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