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CAS Number: 526-07-8
SMILES : C1C2C(COC2Oc3cc4c(cc3)OCO4)C(O1)c5cc6c(cc5)OCO6
CHEM :
MOL FOR: C20 H18 O7
MOL WT : 370.36
------------------------------ 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) = 3.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.7E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.6E-006 (Modified Grain method)
MP (exp database): 93.5 deg C
Subcooled liquid VP: 1.24E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.66E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.87
log Kow used: 3.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.026782 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-016 atm-m3/mole (2.76E-011 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: 2.702E-009 atm-m3/mole (2.738E-004 Pa-m3/mole)
VP: 2.7E-008 mm Hg (source: MPBPVP)
WS: 4.87 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.49 (KowWin est)
Log Kaw used: -13.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5361
Biowin2 (Non-Linear Model) : 0.8940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0728 (months )
Biowin4 (Primary Survey Model) : 3.6795 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7452
Biowin6 (MITI Non-Linear Model): 0.4437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3105
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): 1.65E-005 Pa (1.24E-007 mm Hg)
Log Koa (Koawin est ): 17.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.181
Octanol/air (Koa) model: 6.79E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.868
Mackay model : 0.936
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 236.6661 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.542 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.902 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.864E+004 L/kg (MCI method)
Log Koc: 4.457 (MCI method)
Koc : 611.2 L/kg (Kow method)
Log Koc: 2.786 (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 = 1.970 (BCF = 93.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5380 days (HL = 3.451 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.427 (BCF = 267.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.428 (BAF = 267.8)
log Kow used: 3.49 (estimated)
Volatilization from Water:
Henry LC: 2.73E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.127E+012 hours (1.72E+011 days)
Half-Life from Model Lake : 4.502E+013 hours (1.876E+012 days)
Removal In Wastewater Treatment:
Total removal: 12.81 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.62 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 1.8e-009 1.08 1000
Water 6.72 1.44e+003 1000
Soil 78.7 2.88e+003 1000
Sediment 14.6 1.3e+004 0
Persistence Time: 3.34e+003 hr