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CAS Number: 571-72-2
SMILES : COc1ccc(cc1)C2=C(C(=O)c3c(O2)c(c(cc3O)OC)OC)O
CHEM :
MOL FOR: C18 H16 O7
MOL WT : 344.32
------------------------------ 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) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 516.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 220.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.29E-011 (Modified Grain method)
Subcooled liquid VP: 5.78E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.7E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 50.8
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.143 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-012 atm-m3/mole (1.23E-007 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: 4.209E-015 atm-m3/mole (4.265E-010 Pa-m3/mole)
VP: 4.72E-013 mm Hg (source: MPBPVP)
WS: 50.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -10.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3926
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3997 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8064 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8541
Biowin6 (MITI Non-Linear Model): 0.7029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6539
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): 7.71E-009 Pa (5.78E-011 mm Hg)
Log Koa (Koawin est ): 13.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 389
Octanol/air (Koa) model: 7.18
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 241.2688 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.532 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 910.5 L/kg (MCI method)
Log Koc: 2.959 (MCI method)
Koc : 544.3 L/kg (Kow method)
Log Koc: 2.736 (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 = 1.168 (BCF = 14.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7308 days (HL = 0.1859 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.709 (BCF = 51.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.709 (BAF = 51.12)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 1.21E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.979E+008 hours (3.741E+007 days)
Half-Life from Model Lake : 9.795E+009 hours (4.081E+008 days)
Removal In Wastewater Treatment:
Total removal: 7.30 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.17 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 0.0281 0.757 1000
Water 17.3 900 1000
Soil 81.8 1.8e+003 1000
Sediment 0.871 8.1e+003 0
Persistence Time: 1.13e+003 hr