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CAS Number: 168037-22-7
SMILES : c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(cc4)O)c5cc(cc6c5C(C(O6)c7ccc(cc7)O
)c8cc(cc(c8)O)O)O)O)O
CHEM :
MOL FOR: C42 H32 O9
MOL WT : 680.72
------------------------------ 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) = 7.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 950.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.91E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-025 (Modified Grain method)
Subcooled liquid VP: 5.08E-024 mm Hg (25 deg C, Mod-Grain method)
: 6.77E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.759e-005
log Kow used: 7.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8072e-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 : 5.75E-040 atm-m3/mole (5.83E-035 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: 1.865E-023 atm-m3/mole (1.890E-018 Pa-m3/mole)
VP: 9.91E-028 mm Hg (source: MPBPVP)
WS: 4.76E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.70 (KowWin est)
Log Kaw used: -37.629 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 45.329
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6073
Biowin2 (Non-Linear Model) : 0.9953
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8236 (months )
Biowin4 (Primary Survey Model) : 3.1606 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3434
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2996
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): 6.77E-022 Pa (5.08E-024 mm Hg)
Log Koa (Koawin est ): 45.329
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E+015
Octanol/air (Koa) model: 5.24E+032
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 = 279.0658 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 286.6658 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 27.596 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 26.864 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)
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: 11.392 (MCI method)
Koc : 2.911E+006 L/kg (Kow method)
Log Koc: 6.464 (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 = 3.781 (BCF = 6039 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1721 days (HL = 0.006728 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.279 (BCF = 1.901)
Log BAF Arnot-Gobas method (upper trophic) = 0.279 (BAF = 1.902)
log Kow used: 7.70 (estimated)
Volatilization from Water:
Henry LC: 5.75E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.657E+036 hours (1.107E+035 days)
Half-Life from Model Lake : 2.898E+037 hours (1.208E+036 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 6.9e-016 0.647 1000
Water 1.07 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.33e+003 hr