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CAS Number: 79813-67-5
SMILES : C1C(C(Oc2c1c(cc(c2C3C(C(Oc4c(c(cc(c34)O)O)C5C(C(Oc6cc(cc(c56)O)O)c7cc
(c(cc7)O)O)O)c8cc(c(cc8)O)O)O)O)O)c9cc(c(cc9)O)O)O
CHEM :
MOL FOR: C45 H38 O18
MOL WT : 866.79
------------------------------ 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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1285.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.89E-043 (Modified Grain method)
VP (Pa, 25 deg C) : 2.52E-041 (Modified Grain method)
Subcooled liquid VP: 9.69E-040 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-037 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1379
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.6679e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
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: 8.271E-030 atm-m3/mole (8.380E-025 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.138 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) : 2.7605
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0412 (months )
Biowin4 (Primary Survey Model) : 3.4876 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0130
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4296
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): 1.29E-037 Pa (9.69E-040 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32E+031
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 = 282.5065 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.260 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1E+010 L/kg (MCI method)
Log Koc: 11.046 (MCI method)
Koc : 2643 L/kg (Kow method)
Log Koc: 3.422 (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 = 1.107 (BCF = 12.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -8.8447 days (HL = 1.43e-009 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.474 (BCF = 2.975)
Log BAF Arnot-Gobas method (upper trophic) = 0.474 (BAF = 2.975)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 1.56E-042 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.103E+039 hours (4.595E+037 days)
Half-Life from Model Lake : 1.203E+040 hours (5.012E+038 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 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 0.0046 0.909 1000
Water 1.19 1.44e+003 1000
Soil 35.3 2.88e+003 1000
Sediment 63.5 1.3e+004 0
Persistence Time: 5.41e+003 hr