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CAS Number: 223558-40-5
SMILES : c0cc(ccc0C2C(c3c(O2)cc(cc3C4C(Oc5c4cc(cc5)C=Cc6cc(cc7c6c(c(o7)c8ccc(c
c8)O)c9cc(cc(c9)O)O)O)c%10ccc(cc%10)O)O)c1cc(cc(c1)O)O)O
CHEM :
MOL FOR: C56 H40 O12
MOL WT : 904.93
------------------------------ 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) = 10.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1267.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.66E-038 (Modified Grain method)
VP (Pa, 25 deg C) : 3.54E-036 (Modified Grain method)
Subcooled liquid VP: 1.36E-034 mm Hg (25 deg C, Mod-Grain method)
: 1.81E-032 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.237e-009
log Kow used: 10.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0493e-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: 3.678E-022 atm-m3/mole (3.727E-017 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 3.24E-009 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) : 1.7322
Biowin2 (Non-Linear Model) : 0.9818
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4409 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9165 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8327
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7107
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): 1.81E-032 Pa (1.36E-034 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E+026
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 = 428.6386 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 436.2386 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 17.966 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 17.653 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: 15.484 (MCI method)
Koc : 3.295E+008 L/kg (Kow method)
Log Koc: 8.518 (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 = 2.255 (BCF = 180.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0320 days (HL = 0.0009289 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8938)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8938)
log Kow used: 10.81 (estimated)
Volatilization from Water:
Henry LC: 9.78E-030 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.8E+026 hours (7.5E+024 days)
Half-Life from Model Lake : 1.964E+027 hours (8.182E+025 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.0021 0.47 1000
Water 0.828 4.32e+003 1000
Soil 40.3 8.64e+003 1000
Sediment 58.9 3.89e+004 0
Persistence Time: 1.05e+004 hr