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CAS Number: 33676-00-5
SMILES : COCC1Cc2cc(c3c(c2C(C1COC)c4ccc(c(c4)OC)OC)OCO3)OC
CHEM :
MOL FOR: C24 H30 O7
MOL WT : 430.50
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 501.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.39E-008 (Modified Grain method)
Subcooled liquid VP: 2.55E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.4E-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): 0.5452
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012189 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.39E-014 atm-m3/mole (2.42E-009 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: 2.639E-010 atm-m3/mole (2.674E-005 Pa-m3/mole)
VP: 2.54E-010 mm Hg (source: MPBPVP)
WS: 0.545 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -12.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.180
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6168
Biowin2 (Non-Linear Model) : 0.9193
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7902 (months )
Biowin4 (Primary Survey Model) : 3.4557 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5234
Biowin6 (MITI Non-Linear Model): 0.1244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2398
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): 3.4E-006 Pa (2.55E-008 mm Hg)
Log Koa (Koawin est ): 16.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.882
Octanol/air (Koa) model: 3.72E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.97
Mackay model : 0.986
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 244.4316 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.978 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.517E+005 L/kg (MCI method)
Log Koc: 5.401 (MCI method)
Koc : 1453 L/kg (Kow method)
Log Koc: 3.162 (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 = 2.417 (BCF = 261.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0939 days (HL = 0.8057 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.445 (BCF = 278.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.446 (BAF = 279.1)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 2.39E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.083E+010 hours (2.118E+009 days)
Half-Life from Model Lake : 5.545E+011 hours (2.31E+010 days)
Removal In Wastewater Treatment:
Total removal: 38.38 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 37.99 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 3.33e-006 1.05 1000
Water 2.95 1.44e+003 1000
Soil 54 2.88e+003 1000
Sediment 43.1 1.3e+004 0
Persistence Time: 4.87e+003 hr