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CAS Number: 62218-13-7
SMILES : c0cc(ccc0C2C3c4cc(cc5c4C(C(O5)c6ccc(cc6)O)c7cc(cc8c7C(C(O8)c9ccc(cc9)
O)c1cc(cc(c31)O2)O)O)O)O
CHEM :
MOL FOR: C42 H30 O9
MOL WT : 678.70
------------------------------ 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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 928.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.53E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 7.37E-025 (Modified Grain method)
Subcooled liquid VP: 2.83E-023 mm Hg (25 deg C, Mod-Grain method)
: 3.78E-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): 0.0006317
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.787e-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 : 2.05E-037 atm-m3/mole (2.08E-032 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: 7.818E-024 atm-m3/mole (7.921E-019 Pa-m3/mole)
VP: 5.53E-027 mm Hg (source: MPBPVP)
WS: 0.000632 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -35.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6790
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6387 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1324 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2465
Biowin6 (MITI Non-Linear Model): 0.0016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0081
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): 3.77E-021 Pa (2.83E-023 mm Hg)
Log Koa (Koawin est ): 40.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.95E+014
Octanol/air (Koa) model: 3.69E+027
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 = 233.3687 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.550 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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: 11.544 (MCI method)
Koc : 7.227E+004 L/kg (Kow method)
Log Koc: 4.859 (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 = 3.033 (BCF = 1078 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.0046 days (HL = 9.895e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.094 (BCF = 12.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.094 (BAF = 12.42)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 2.05E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.44E+033 hours (3.1E+032 days)
Half-Life from Model Lake : 8.117E+034 hours (3.382E+033 days)
Removal In Wastewater Treatment:
Total removal: 80.63 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.94 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 1.84e-014 1.1 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr