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CAS Number: 64200-22-2
SMILES : COc1cc(c(cc1)C=CC(=O)c2c(cc(cc2OC)OC)O)OC
CHEM :
MOL FOR: C19 H20 O6
MOL WT : 344.37
------------------------------ 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) = 4.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.75E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 9E-008 (Modified Grain method)
Subcooled liquid VP: 4.08E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.44E-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): 5.659
log Kow used: 4.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.944 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.72E-013 atm-m3/mole (3.77E-008 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: 5.405E-011 atm-m3/mole (5.476E-006 Pa-m3/mole)
VP: 6.75E-010 mm Hg (source: MPBPVP)
WS: 5.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.28 (KowWin est)
Log Kaw used: -10.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.098
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2339
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2396 (months )
Biowin4 (Primary Survey Model) : 3.6768 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7056
Biowin6 (MITI Non-Linear Model): 0.4831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2945
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): 5.44E-006 Pa (4.08E-008 mm Hg)
Log Koa (Koawin est ): 15.098
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.551
Octanol/air (Koa) model: 308
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.952
Mackay model : 0.978
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 223.1984 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 225.8584 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.568 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.965 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.942E+004 L/kg (MCI method)
Log Koc: 4.288 (MCI method)
Koc : 5845 L/kg (Kow method)
Log Koc: 3.767 (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 = 1.904 (BCF = 80.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3812 days (HL = 0.4157 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.210 (BCF = 162.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.210 (BAF = 162.3)
log Kow used: 4.28 (estimated)
Volatilization from Water:
Henry LC: 3.72E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.921E+009 hours (1.217E+008 days)
Half-Life from Model Lake : 3.186E+010 hours (1.328E+009 days)
Removal In Wastewater Treatment:
Total removal: 44.19 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.76 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 4.61e-005 1.1 1000
Water 7.25 1.44e+003 1000
Soil 82 2.88e+003 1000
Sediment 10.7 1.3e+004 0
Persistence Time: 3.2e+003 hr