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CAS Number: 89803-87-2
SMILES : CC1=CC(C(C(C1)c2ccc(cc2)O)C(=O)c3c(c(c(cc3)O)CC=C(C)C)O)c4c(cc(cc4O)c
5cc6c(o5)cc(cc6)O)O
CHEM :
MOL FOR: C39 H36 O8
MOL WT : 632.72
------------------------------ 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) = 10.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 885.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.74E-023 (Modified Grain method)
Subcooled liquid VP: 6.68E-022 mm Hg (25 deg C, Mod-Grain method)
: 8.91E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.78e-007
log Kow used: 10.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3272e-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 : 6.81E-030 atm-m3/mole (6.90E-025 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: 1.233E-019 atm-m3/mole (1.249E-014 Pa-m3/mole)
VP: 1.3E-025 mm Hg (source: MPBPVP)
WS: 8.78E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.10 (KowWin est)
Log Kaw used: -27.555 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 37.655
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3120
Biowin2 (Non-Linear Model) : 0.6801
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8922 (months )
Biowin4 (Primary Survey Model) : 2.9452 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5979
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9675
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): 8.91E-020 Pa (6.68E-022 mm Hg)
Log Koa (Koawin est ): 37.655
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.37E+013
Octanol/air (Koa) model: 1.11E+025
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 = 538.7449 E-12 cm3/molecule-sec
Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.295 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: 10.571 (MCI method)
Koc : 5.11E+007 L/kg (Kow method)
Log Koc: 7.708 (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 = 2.019 (BCF = 104.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7790 days (HL = 0.01663 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)
log Kow used: 10.10 (estimated)
Volatilization from Water:
Henry LC: 6.81E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.163E+026 hours (9.011E+024 days)
Half-Life from Model Lake : 2.359E+027 hours (9.83E+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 6.27e-008 0.191 1000
Water 1.11 1.44e+003 1000
Soil 41.8 2.88e+003 1000
Sediment 57 1.3e+004 0
Persistence Time: 6.29e+003 hr