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CAS Number: 137705-39-6
SMILES : COc1cc2C(=O)C(=COc2c(c1)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)c4ccc(cc4)
O
CHEM :
MOL FOR: C25 H24 O13
MOL WT : 532.46
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 757.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 332.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.82E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31E-021 (Modified Grain method)
Subcooled liquid VP: 3.03E-020 mm Hg (25 deg C, Mod-Grain method)
: 4.04E-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): 1133
log Kow used: 0.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4594e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Phenols-acid
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-032 atm-m3/mole (2.33E-027 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: 6.072E-027 atm-m3/mole (6.153E-022 Pa-m3/mole)
VP: 9.82E-024 mm Hg (source: MPBPVP)
WS: 1.13E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.66 (KowWin est)
Log Kaw used: -30.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.687
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3881
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8581 (weeks )
Biowin4 (Primary Survey Model) : 4.3215 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1225
Biowin6 (MITI Non-Linear Model): 0.4777
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0822
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): 4.04E-018 Pa (3.03E-020 mm Hg)
Log Koa (Koawin est ): 30.687
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43E+011
Octanol/air (Koa) model: 1.19E+018
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 = 209.6366 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.612 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.31 L/kg (MCI method)
Log Koc: 1.013 (MCI method)
Koc : 1.038 L/kg (Kow method)
Log Koc: 0.016 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.394E+000 L/mol-sec
Kb Half-Life at pH 8: 1.487 days
Kb Half-Life at pH 7: 14.872 days
(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) = -2.4519 days (HL = 0.003532 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.009 (BCF = 0.9793)
Log BAF Arnot-Gobas method (upper trophic) = -0.009 (BAF = 0.9793)
log Kow used: 0.66 (estimated)
Volatilization from Water:
Henry LC: 2.3E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.874E+028 hours (2.447E+027 days)
Half-Life from Model Lake : 6.408E+029 hours (2.67E+028 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 4.05e-011 0.834 1000
Water 30.4 360 1000
Soil 69.5 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 642 hr