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CAS Number: 152551-91-2
SMILES : CC1=CC(C(C(C1)c2c(cc(cc2)O)O)C(=O)c3c(cc(cc3)O)O)c4c(cc(cc4O)c5cc6c(o
5)c(c(cc6)O)CC=C(C)C)O
CHEM :
MOL FOR: C39 H36 O9
MOL WT : 648.72
------------------------------ 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) = 9.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 920.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.72E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3E-024 (Modified Grain method)
Subcooled liquid VP: 4.98E-023 mm Hg (25 deg C, Mod-Grain method)
: 6.64E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.77e-006
log Kow used: 9.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4872e-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 : 7.09E-034 atm-m3/mole (7.18E-029 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: 4.687E-021 atm-m3/mole (4.750E-016 Pa-m3/mole)
VP: 9.72E-027 mm Hg (source: MPBPVP)
WS: 1.77E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.62 (KowWin est)
Log Kaw used: -31.538 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 41.158
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4202
Biowin2 (Non-Linear Model) : 0.8077
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9132 (months )
Biowin4 (Primary Survey Model) : 2.9618 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5895
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7913
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): 6.64E-021 Pa (4.98E-023 mm Hg)
Log Koa (Koawin est ): 41.158
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.52E+014
Octanol/air (Koa) model: 3.53E+028
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 = 596.3443 E-12 cm3/molecule-sec
Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.914 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.688 (MCI method)
Koc : 4.071E+007 L/kg (Kow method)
Log Koc: 7.610 (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 = 2.254 (BCF = 179.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7068 days (HL = 0.001964 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9062)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9062)
log Kow used: 9.62 (estimated)
Volatilization from Water:
Henry LC: 7.09E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.103E+030 hours (8.764E+028 days)
Half-Life from Model Lake : 2.294E+031 hours (9.56E+029 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 8.69e-011 0.184 1000
Water 1.08 1.44e+003 1000
Soil 41.7 2.88e+003 1000
Sediment 57.2 1.3e+004 0
Persistence Time: 6.31e+003 hr