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CAS Number: 102716-32-5
SMILES : c1cc(ccc1C=CC(=C2C(=O)C(C(=O)C(=C2O)C(C(=O)O)C3=C(C(=C(O)C=Cc4ccc(cc4
)O)C(=O)C(C3(=O))(O)C5OC(C(C(C5O)O)O)CO)O)(O)C6OC(C(C(C6O)O)O)CO)O)O
CHEM :
MOL FOR: C44 H44 O24
MOL WT : 956.83
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1522.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0 (Modified Grain method)
VP (Pa, 25 deg C) : 0 (Modified Grain method)
Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)
: 0 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 28.47
log Kow used: -0.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Ketone alcohols-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4658
Biowin2 (Non-Linear Model) : 0.0011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9502 (weeks )
Biowin4 (Primary Survey Model) : 4.0704 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9811
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7500
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Insufficient Data Available.
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 857.8658 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 864.3258 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 8.977 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 8.910 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 17.172501 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 18.222502 E-17 cm3/molecule-sec [Trans-]
Half-Life = 96.098 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 90.560 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.066 (MCI method)
Koc : 0.8989 L/kg (Kow method)
Log Koc: -0.046 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.2445 days (HL = 5.695e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8962)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8962)
log Kow used: -0.78 (estimated)
Volatilization from Water:
Henry LC: 4.42E-017 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.095E+013 hours (1.706E+012 days)
Half-Life from Model Lake : 4.468E+014 hours (1.862E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000196 0.252 1000
Water 2.94 360 1000
Soil 39.3 720 1000
Sediment 57.8 3.24e+003 0
Persistence Time: 1.65e+003 hr