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CAS Number: 168010-12-6
SMILES : c0cc(ccc0C=Cc2c3C(C(Oc3cc(c2)O)c4ccc(cc4)O)c5c6C(C(Oc6cc(c5)OC7C(C(C(
C(O7)CO)O)O)O)c8ccc(cc8)O)c9cc(cc(c9)OC1C(C(C(C(O1)CO)O)O)O)O)O
CHEM :
MOL FOR: C54 H52 O19
MOL WT : 1005.00
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1382.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0 (Modified Grain method)
VP (Pa, 25 deg C) : 0 (Modified Grain method)
Subcooled liquid VP: 1.75E-043 mm Hg (25 deg C, Mod-Grain method)
: 2.34E-041 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001844
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.059126 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]:
not available
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) : 2.0602
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1404 (months )
Biowin4 (Primary Survey Model) : 3.7838 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4691
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8891
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): 2.34E-041 Pa (1.75E-043 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E+035
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 = 345.4025 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 353.0025 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 22.296 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.816 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
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: 12.666 (MCI method)
Koc : 474.1 L/kg (Kow method)
Log Koc: 2.676 (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 = 1.572 (BCF = 37.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.9218 days (HL = 0.0001197 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.804 (BCF = 6.37)
Log BAF Arnot-Gobas method (upper trophic) = 0.804 (BAF = 6.37)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 7.17E-013 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.588E+009 hours (1.078E+008 days)
Half-Life from Model Lake : 2.824E+010 hours (1.176E+009 days)
Removal In Wastewater Treatment:
Total removal: 8.76 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.62 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 0.00537 0.554 1000
Water 1.29 1.44e+003 1000
Soil 29.7 2.88e+003 1000
Sediment 69.1 1.3e+004 0
Persistence Time: 4.79e+003 hr