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CAS Number: 33464-71-0
SMILES : COc1c(cc(cc1)CC2COC(=O)C2(Cc3cc(c(cc3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC
CHEM :
MOL FOR: C27 H34 O12
MOL WT : 550.56
------------------------------ 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) = -1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 759.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 333.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.86E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-021 (Modified Grain method)
Subcooled liquid VP: 2.5E-020 mm Hg (25 deg C, Mod-Grain method)
: 3.34E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2872
log Kow used: -1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9633.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.12E-021 atm-m3/mole (8.23E-016 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: 1.983E-027 atm-m3/mole (2.009E-022 Pa-m3/mole)
VP: 7.86E-024 mm Hg (source: MPBPVP)
WS: 2.87E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.09 (KowWin est)
Log Kaw used: -18.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.389
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4002
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1596 (months )
Biowin4 (Primary Survey Model) : 3.8084 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9955
Biowin6 (MITI Non-Linear Model): 0.2883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7474
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): 3.33E-018 Pa (2.5E-020 mm Hg)
Log Koa (Koawin est ): 17.389
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E+011
Octanol/air (Koa) model: 6.01E+004
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 = 170.1191 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.754 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.43E+004 L/kg (MCI method)
Log Koc: 4.155 (MCI method)
Koc : 0.2851 L/kg (Kow method)
Log Koc: -0.545 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5321 days (HL = 0.0002937 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8946)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8946)
log Kow used: -1.09 (estimated)
Volatilization from Water:
Henry LC: 8.12E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.692E+017 hours (7.049E+015 days)
Half-Life from Model Lake : 1.846E+018 hours (7.69E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0347 1.51 1000
Water 11.3 1.44e+003 1000
Soil 76.4 2.88e+003 1000
Sediment 12.3 1.3e+004 0
Persistence Time: 1.91e+003 hr