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CAS Number: 20362-31-6
SMILES : O=C2OCC(Cc1ccc(OC)c(OC)c1)C2Cc4ccc(OC3OC(C(O)C(O)C3O)CO)c(OC)c4
CHEM :
MOL FOR: C27 H34 O11
MOL WT : 534.57
------------------------------ 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) = 0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 731.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.52E-020 (Modified Grain method)
Subcooled liquid VP: 2.46E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.28E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 190
log Kow used: 0.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 262.16 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.21E-023 atm-m3/mole (5.28E-018 Pa-m3/mole)
Group Method: 5.73E-029 atm-m3/mole (5.81E-024 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: 4.220E-025 atm-m3/mole (4.276E-020 Pa-m3/mole)
VP: 1.14E-022 mm Hg (source: MPBPVP)
WS: 190 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.41 (KowWin est)
Log Kaw used: -20.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.082
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5918
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4071 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9849 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9879
Biowin6 (MITI Non-Linear Model): 0.2748
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1211
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): 3.28E-017 Pa (2.46E-019 mm Hg)
Log Koa (Koawin est ): 21.082
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.15E+010
Octanol/air (Koa) model: 2.96E+008
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 = 163.3335 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.786 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 : 9326 L/kg (MCI method)
Log Koc: 3.970 (MCI method)
Koc : 1.926 L/kg (Kow method)
Log Koc: 0.285 (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) = -2.7183 days (HL = 0.001913 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9423)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9423)
log Kow used: 0.41 (estimated)
Volatilization from Water:
Henry LC: 5.21E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.598E+019 hours (1.083E+018 days)
Half-Life from Model Lake : 2.834E+020 hours (1.181E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00323 1.57 1000
Water 10.6 900 1000
Soil 83.6 1.8e+003 1000
Sediment 5.75 8.1e+003 0
Persistence Time: 1.88e+003 hr