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CAS Number: 124596-87-8
SMILES : CC(=CCc1c(cc(c2c1OC=C(C2(=O))c3ccc(cc3)O)O)O)CO
CHEM :
MOL FOR: C20 H18 O6
MOL WT : 354.36
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 566.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 243.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.22E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 9.62E-013 (Modified Grain method)
Subcooled liquid VP: 1.68E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.24E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46.56
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 243.55 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.67E-021 atm-m3/mole (6.75E-016 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: 7.230E-017 atm-m3/mole (7.326E-012 Pa-m3/mole)
VP: 7.22E-015 mm Hg (source: MPBPVP)
WS: 46.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -18.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2784
Biowin2 (Non-Linear Model) : 0.9851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5897 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3723
Biowin6 (MITI Non-Linear Model): 0.1094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1976
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): 2.24E-010 Pa (1.68E-012 mm Hg)
Log Koa (Koawin est ): 22.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E+004
Octanol/air (Koa) model: 4.83E+009
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 = 322.2140 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.901 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 53.500000 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 30.846 Min
Reaction With Nitrate Radicals May Be Important!
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 : 4544 L/kg (MCI method)
Log Koc: 3.657 (MCI method)
Koc : 2132 L/kg (Kow method)
Log Koc: 3.329 (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 = 1.289 (BCF = 19.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7453 days (HL = 0.01798 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.921 (BCF = 8.34)
Log BAF Arnot-Gobas method (upper trophic) = 0.921 (BAF = 8.34)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 6.67E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.652E+017 hours (6.885E+015 days)
Half-Life from Model Lake : 1.803E+018 hours (7.511E+016 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 4.13e-008 0.312 1000
Water 10.9 900 1000
Soil 86.3 1.8e+003 1000
Sediment 2.85 8.1e+003 0
Persistence Time: 1.9e+003 hr