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CAS Number: 126026-32-2
SMILES : O=C(c1c(O)c(c(OC)c(c1O)C)Cc3c(O)c(C(=O)C)c(O)c2c3OC(C(O)C2)(C)C)C
CHEM :
MOL FOR: C24 H28 O9
MOL WT : 460.48
------------------------------ 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) = 5.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 654.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 284.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.59E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 4.79E-016 (Modified Grain method)
Subcooled liquid VP: 2.71E-015 mm Hg (25 deg C, Mod-Grain method)
: 3.62E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.297
log Kow used: 5.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 342.47 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.53E-020 atm-m3/mole (7.63E-015 Pa-m3/mole)
Group Method: 4.77E-031 atm-m3/mole (4.83E-026 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.324E-018 atm-m3/mole (7.421E-013 Pa-m3/mole)
VP: 3.59E-018 mm Hg (source: MPBPVP)
WS: 0.297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.53 (KowWin est)
Log Kaw used: -17.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4079
Biowin2 (Non-Linear Model) : 0.9920
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9692 (months )
Biowin4 (Primary Survey Model) : 3.2223 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3984
Biowin6 (MITI Non-Linear Model): 0.0442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4440
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): 3.61E-013 Pa (2.71E-015 mm Hg)
Log Koa (Koawin est ): 23.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E+006
Octanol/air (Koa) model: 2.7E+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 = 234.1354 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.548 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 : 1672 L/kg (MCI method)
Log Koc: 3.223 (MCI method)
Koc : 5.532E+004 L/kg (Kow method)
Log Koc: 4.743 (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 = 2.732 (BCF = 539.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1134 days (HL = 0.0007702 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.077 (BCF = 11.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.077 (BAF = 11.94)
log Kow used: 5.53 (estimated)
Volatilization from Water:
Henry LC: 7.53E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.668E+016 hours (6.952E+014 days)
Half-Life from Model Lake : 1.82E+017 hours (7.584E+015 days)
Removal In Wastewater Treatment:
Total removal: 88.65 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.90 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 0.000241 1.1 1000
Water 9.05 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.01 1.3e+004 0
Persistence Time: 2.83e+003 hr