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CAS Number: 152542-70-6
SMILES : C1C(C(Oc2cc(cc(c21)O)O)c3cc(c(cc3)O)O)OC(=O)C4=CC(=O)C(=C5C(=C4)C(=CC
(=C5O)O)C6C(Cc7c(cc(cc7O6)O)O)OC(=O)c8cc(c(c(c8)O)O)O)O
CHEM :
MOL FOR: C43 H32 O19
MOL WT : 852.72
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1242.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.01E-042 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-039 (Modified Grain method)
Subcooled liquid VP: 4.1E-038 mm Hg (25 deg C, Mod-Grain method)
: 5.47E-036 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00316
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.5272e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
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]:
HLC: 3.551E-028 atm-m3/mole (3.598E-023 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00316 mg/L (source: WSKOWWIN)
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) : 2.5884
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2941 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8159 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4411
Biowin6 (MITI Non-Linear Model): 0.0040
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0971
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): 5.47E-036 Pa (4.1E-038 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.49E+029
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 403.5085 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.085 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.757500 E-17 cm3/molecule-sec
Half-Life = 0.416 Days (at 7E11 mol/cm3)
Half-Life = 9.974 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.119E+007 L/kg (MCI method)
Log Koc: 7.326 (MCI method)
Koc : 1.285E+004 L/kg (Kow method)
Log Koc: 4.109 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.735E-002 L/mol-sec
Kb Half-Life at pH 8: 1.266 years
Kb Half-Life at pH 7: 12.656 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.448 (BCF = 280.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.8239 days (HL = 1.5e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.56)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 2.84E-039 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6.011E+035 hours (2.505E+034 days)
Half-Life from Model Lake : 6.558E+036 hours (2.732E+035 days)
Removal In Wastewater Treatment:
Total removal: 40.46 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 40.06 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 0.00871 0.598 1000
Water 1.81 900 1000
Soil 28.3 1.8e+003 1000
Sediment 69.9 8.1e+003 0
Persistence Time: 3.16e+003 hr