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CAS Number: 116310-05-5
SMILES : C1C(C(Oc2cc(cc(c21)O)O)C3=CC(=O)C4(C3c5c(O4)c(c(cc5C6C(Cc7c(cc(cc7O6)
O)O)OC(=O)c8cc(c(c(c8)O)O)O)O)O)O)OC(=O)c9cc(c(c(c9)O)O)O
CHEM :
MOL FOR: C43 H32 O21
MOL WT : 884.72
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1236.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-038 (Modified Grain method)
VP (Pa, 25 deg C) : 1.46E-036 (Modified Grain method)
Subcooled liquid VP: 5.62E-035 mm Hg (25 deg C, Mod-Grain method)
: 7.49E-033 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01602
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8472e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Ketone 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: 7.267E-029 atm-m3/mole (7.363E-024 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.016 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) : 2.4471
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5675 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3556 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2959
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8505
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): 7.49E-033 Pa (5.62E-035 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4E+026
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 = 323.9304 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.774 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 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 : 6.315E+008 L/kg (MCI method)
Log Koc: 8.800 (MCI method)
Koc : 5.692E+004 L/kg (Kow method)
Log Koc: 4.755 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.177E-002 L/mol-sec
Kb Half-Life at pH 8: 252.495 days
Kb Half-Life at pH 7: 6.913 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.130 (BCF = 134.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -9.7159 days (HL = 1.923e-010 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.823 (BCF = 6.653)
Log BAF Arnot-Gobas method (upper trophic) = 0.823 (BAF = 6.653)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 7.99E-037 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.179E+033 hours (9.078E+031 days)
Half-Life from Model Lake : 2.377E+034 hours (9.903E+032 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 0.00259 0.653 1000
Water 0.686 4.32e+003 1000
Soil 40.1 8.64e+003 1000
Sediment 59.2 3.89e+004 0
Persistence Time: 1.11e+004 hr