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CAS Number: 487-36-5
SMILES : COc1c(ccc(c1)C2C3COC(C3CO2)c4cc(c(cc4)O)OC)O
CHEM : 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahy
drofuro[3,4-c]furan-3-yl]-2-methoxyphenol
MOL FOR: C20 H22 O6
MOL WT : 358.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.39E-009 (Modified Grain method)
Subcooled liquid VP: 1.48E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.98E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 104
log Kow used: 2.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 500.29 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.43E-019 atm-m3/mole (1.45E-014 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: 8.116E-014 atm-m3/mole (8.224E-009 Pa-m3/mole)
VP: 1.79E-011 mm Hg (source: MPBPVP)
WS: 104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.02 (KowWin est)
Log Kaw used: -17.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.253
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3776
Biowin2 (Non-Linear Model) : 0.0675
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3863 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5448 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2627
Biowin6 (MITI Non-Linear Model): 0.0515
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0124
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): 1.97E-007 Pa (1.48E-009 mm Hg)
Log Koa (Koawin est ): 19.253
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.2
Octanol/air (Koa) model: 4.4E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.2001 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.186 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7635 L/kg (MCI method)
Log Koc: 3.883 (MCI method)
Koc : 202.7 L/kg (Kow method)
Log Koc: 2.307 (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 v3.00):
Log BCF from regression-based method = 0.999 (BCF = 9.979 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7938 days (HL = 0.01608 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.552 (BCF = 3.567)
Log BAF Arnot-Gobas method (upper trophic) = 0.552 (BAF = 3.567)
log Kow used: 2.02 (estimated)
Volatilization from Water:
Henry LC: 1.43E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.751E+015 hours (3.23E+014 days)
Half-Life from Model Lake : 8.456E+016 hours (3.523E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.17 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 8.23e-010 2.37 1000
Water 10.5 900 1000
Soil 84.8 1.8e+003 1000
Sediment 4.66 8.1e+003 0
Persistence Time: 1.93e+003 hr