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CAS Number: 220271-93-2
SMILES : CC1(C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C=Cc4ccc(cc4)O)O)O)O)O)
O
CHEM :
MOL FOR: C25 H30 O13
MOL WT : 538.51
------------------------------ 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) = -0.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 760.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 334.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.53E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-021 (Modified Grain method)
Subcooled liquid VP: 2.41E-020 mm Hg (25 deg C, Mod-Grain method)
: 3.22E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.197e+004
log Kow used: -0.89 (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:
Esters-acid
Phenols-acid
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-030 atm-m3/mole (1.55E-025 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: 2.429E-028 atm-m3/mole (2.461E-023 Pa-m3/mole)
VP: 7.53E-024 mm Hg (source: MPBPVP)
WS: 2.2E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.89 (KowWin est)
Log Kaw used: -28.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.314
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2628
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9721 (weeks )
Biowin4 (Primary Survey Model) : 4.0602 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6488
Biowin6 (MITI Non-Linear Model): 0.0084
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2797
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.21E-018 Pa (2.41E-020 mm Hg)
Log Koa (Koawin est ): 27.314
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E+011
Octanol/air (Koa) model: 5.06E+014
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 = 190.7478 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 193.4078 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.737500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.787500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.082 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.532 Hrs (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 : 45.63 L/kg (MCI method)
Log Koc: 1.659 (MCI method)
Koc : 0.04677 L/kg (Kow method)
Log Koc: -1.330 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec
Kb Half-Life at pH 8: 325.074 days
Kb Half-Life at pH 7: 8.900 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.5746 days (HL = 0.002663 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8955)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8955)
log Kow used: -0.89 (estimated)
Volatilization from Water:
Henry LC: 1.53E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.88E+026 hours (3.7E+025 days)
Half-Life from Model Lake : 9.687E+027 hours (4.036E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.06e-009 1.01 1000
Water 22.3 360 1000
Soil 77.6 720 1000
Sediment 0.0828 3.24e+003 0
Persistence Time: 715 hr