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CAS Number: 111407-29-5
SMILES : O2CC1C(OCC1C2c4ccc3OCOc3c4)c5ccc(O)c(OC)c5
CHEM :
MOL FOR: C20 H20 O6
MOL WT : 356.38
------------------------------ 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) = 2.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.58E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.43E-008 (Modified Grain method)
Subcooled liquid VP: 1.83E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.44E-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): 26.11
log Kow used: 2.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.917 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.69E-017 atm-m3/mole (2.73E-012 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: 4.634E-012 atm-m3/mole (4.695E-007 Pa-m3/mole)
VP: 2.58E-010 mm Hg (source: MPBPVP)
WS: 26.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.74 (KowWin est)
Log Kaw used: -14.959 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.699
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3947
Biowin2 (Non-Linear Model) : 0.2215
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2763 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5851 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4191
Biowin6 (MITI Non-Linear Model): 0.1413
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0692
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): 2.44E-006 Pa (1.83E-008 mm Hg)
Log Koa (Koawin est ): 17.699
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23
Octanol/air (Koa) model: 1.23E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.978
Mackay model : 0.99
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.4268 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.084 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.984 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.107E+004 L/kg (MCI method)
Log Koc: 4.044 (MCI method)
Koc : 345.3 L/kg (Kow method)
Log Koc: 2.538 (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 = 1.472 (BCF = 29.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8162 days (HL = 0.1527 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.466 (BCF = 29.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.466 (BAF = 29.21)
log Kow used: 2.74 (estimated)
Volatilization from Water:
Henry LC: 2.69E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.109E+013 hours (1.712E+012 days)
Half-Life from Model Lake : 4.482E+014 hours (1.868E+013 days)
Removal In Wastewater Treatment:
Total removal: 4.00 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.89 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 1.21e-008 2.17 1000
Water 10.2 900 1000
Soil 83.3 1.8e+003 1000
Sediment 6.53 8.1e+003 0
Persistence Time: 1.97e+003 hr