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CAS Number: 100016-94-2
SMILES : COc1c(ccc(c1)OC2C3COC(C3CO2)c4cc5c(cc4)OCO5)O
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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-008 (Modified Grain method)
Subcooled liquid VP: 8.59E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.39
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4173 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-018 atm-m3/mole (1.46E-013 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: 2.628E-012 atm-m3/mole (2.663E-007 Pa-m3/mole)
VP: 1.04E-010 mm Hg (source: MPBPVP)
WS: 19.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -16.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5190
Biowin2 (Non-Linear Model) : 0.6822
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1828 (months )
Biowin4 (Primary Survey Model) : 3.6392 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5889
Biowin6 (MITI Non-Linear Model): 0.2082
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2536
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): 1.15E-006 Pa (8.59E-009 mm Hg)
Log Koa (Koawin est ): 19.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62
Octanol/air (Koa) model: 2.45E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 235.4479 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.545 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.976E+004 L/kg (MCI method)
Log Koc: 4.296 (MCI method)
Koc : 358.7 L/kg (Kow method)
Log Koc: 2.555 (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 = 1.497 (BCF = 31.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4397 days (HL = 0.3634 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.642 (BCF = 43.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.642 (BAF = 43.81)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 1.44E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.846E+014 hours (3.269E+013 days)
Half-Life from Model Lake : 8.559E+015 hours (3.566E+014 days)
Removal In Wastewater Treatment:
Total removal: 4.15 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.04 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 8.65e-010 1.09 1000
Water 7.22 1.44e+003 1000
Soil 81.9 2.88e+003 1000
Sediment 10.9 1.3e+004 0
Persistence Time: 3.21e+003 hr