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CAS Number: 34298-85-6
SMILES : Cc1cc(c2c(c1)C(=O)c3cc(cc(c3C2(=O))O)OC4C(C(C(C(O4)CO)O)O)O)O
CHEM :
MOL FOR: C21 H20 O10
MOL WT : 432.39
------------------------------ 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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 695.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 303.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.4E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 4.54E-019 (Modified Grain method)
Subcooled liquid VP: 4.48E-018 mm Hg (25 deg C, Mod-Grain method)
: 5.97E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.22
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6929e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-023 atm-m3/mole (1.30E-018 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: 1.724E-022 atm-m3/mole (1.747E-017 Pa-m3/mole)
VP: 3.4E-021 mm Hg (source: MPBPVP)
WS: 11.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -21.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2611
Biowin2 (Non-Linear Model) : 0.8385
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8097 (weeks )
Biowin4 (Primary Survey Model) : 3.7755 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8169
Biowin6 (MITI Non-Linear Model): 0.1808
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1353
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): 5.97E-016 Pa (4.48E-018 mm Hg)
Log Koa (Koawin est ): 23.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.02E+009
Octanol/air (Koa) model: 4.69E+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 = 237.1098 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.541 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 : 774.1 L/kg (MCI method)
Log Koc: 2.889 (MCI method)
Koc : 255.4 L/kg (Kow method)
Log Koc: 2.407 (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 = 0.143 (BCF = 1.389 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5892 days (HL = 0.0002575 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.340 (BCF = 2.188)
Log BAF Arnot-Gobas method (upper trophic) = 0.340 (BAF = 2.188)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 1.28E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.511E+019 hours (3.963E+018 days)
Half-Life from Model Lake : 1.038E+021 hours (4.323E+019 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 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 0.000103 1.08 1000
Water 16.4 360 1000
Soil 83.1 720 1000
Sediment 0.465 3.24e+003 0
Persistence Time: 780 hr