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CAS Number: 186824-57-7
SMILES : CC(=C)C1CC2=C(C(=O)C1)Oc3c4C=CC(Oc4cc(c3C2(=O))O)(C)C
CHEM :
MOL FOR: C21 H20 O5
MOL WT : 352.39
------------------------------ 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) = 5.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 493.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.82E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.76E-009 (Modified Grain method)
Subcooled liquid VP: 5.31E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.08E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.293
log Kow used: 5.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.97232 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-011 atm-m3/mole (1.69E-006 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: 9.210E-011 atm-m3/mole (9.332E-006 Pa-m3/mole)
VP: 5.82E-011 mm Hg (source: MPBPVP)
WS: 0.293 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.73 (KowWin est)
Log Kaw used: -9.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.898
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7891
Biowin2 (Non-Linear Model) : 0.6858
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1035 (months )
Biowin4 (Primary Survey Model) : 3.3354 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5077
Biowin6 (MITI Non-Linear Model): 0.1404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6740
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): 7.08E-007 Pa (5.31E-009 mm Hg)
Log Koa (Koawin est ): 14.898
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.24
Octanol/air (Koa) model: 194
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 354.9946 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.694 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.987499 E-17 cm3/molecule-sec
Half-Life = 0.128 Days (at 7E11 mol/cm3)
Half-Life = 3.060 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1716 L/kg (MCI method)
Log Koc: 3.234 (MCI method)
Koc : 5.813E+004 L/kg (Kow method)
Log Koc: 4.764 (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 = 2.860 (BCF = 725.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7112 days (HL = 0.1944 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.876 (BCF = 75.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.877 (BAF = 75.33)
log Kow used: 5.73 (estimated)
Volatilization from Water:
Henry LC: 1.66E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.621E+007 hours (2.759E+006 days)
Half-Life from Model Lake : 7.223E+008 hours (3.01E+007 days)
Removal In Wastewater Treatment:
Total removal: 90.58 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.82 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 0.00873 0.585 1000
Water 11.7 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 1.33 1.3e+004 0
Persistence Time: 2.05e+003 hr