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CAS Number: 104363-15-7
SMILES : CC1(C(Cc2c3c(c(cc2O1)O)C(=O)C(CO3)c4c(cc(cc4)O)O)O)C
CHEM :
MOL FOR: C20 H20 O7
MOL WT : 372.38
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 566.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 243.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.08E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 9.43E-013 (Modified Grain method)
Subcooled liquid VP: 1.65E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.21E-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): 167.7
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1663.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.21E-023 atm-m3/mole (7.31E-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: 2.069E-017 atm-m3/mole (2.096E-012 Pa-m3/mole)
VP: 7.08E-015 mm Hg (source: MPBPVP)
WS: 168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -20.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2725
Biowin2 (Non-Linear Model) : 0.9936
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2048 (months )
Biowin4 (Primary Survey Model) : 3.4005 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5344
Biowin6 (MITI Non-Linear Model): 0.2473
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0163
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): 2.2E-010 Pa (1.65E-012 mm Hg)
Log Koa (Koawin est ): 23.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E+004
Octanol/air (Koa) model: 7.43E+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 = 259.2041 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.711 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 : 1313 L/kg (MCI method)
Log Koc: 3.118 (MCI method)
Koc : 898.2 L/kg (Kow method)
Log Koc: 2.953 (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 = 1.030 (BCF = 10.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8183 days (HL = 0.00152 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.636 (BCF = 4.323)
Log BAF Arnot-Gobas method (upper trophic) = 0.636 (BAF = 4.323)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 7.21E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.567E+019 hours (6.529E+017 days)
Half-Life from Model Lake : 1.709E+020 hours (7.123E+018 days)
Removal In Wastewater Treatment:
Total removal: 5.29 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.17 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 3.04e-010 0.99 1000
Water 9.19 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.802 1.3e+004 0
Persistence Time: 2.83e+003 hr