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CAS Number: 87085-00-5
SMILES : Oc1ccc2cc(oc2c1)c5cc6OC7(Oc3c(ccc(O)c3)C4C7C(C=C(C)C4)c6c(O)c5)c8ccc(
O)cc8O
CHEM :
MOL FOR: C34 H26 O8
MOL WT : 562.58
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 797.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.86E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-020 (Modified Grain method)
Subcooled liquid VP: 4.54E-019 mm Hg (25 deg C, Mod-Grain method)
: 6.05E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.677e-005
log Kow used: 8.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6258e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.54E-030 atm-m3/mole (4.60E-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: 1.155E-018 atm-m3/mole (1.171E-013 Pa-m3/mole)
VP: 8.86E-023 mm Hg (source: MPBPVP)
WS: 5.68E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.52 (KowWin est)
Log Kaw used: -27.731 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.251
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2480
Biowin2 (Non-Linear Model) : 0.9704
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7598 (months )
Biowin4 (Primary Survey Model) : 3.0983 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0645
Biowin6 (MITI Non-Linear Model): 0.0022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2801
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): 6.05E-017 Pa (4.54E-019 mm Hg)
Log Koa (Koawin est ): 36.251
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.96E+010
Octanol/air (Koa) model: 4.38E+023
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 = 447.0193 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.228 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 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 : 1.936E+009 L/kg (MCI method)
Log Koc: 9.287 (MCI method)
Koc : 3.836E+006 L/kg (Kow method)
Log Koc: 6.584 (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 = 3.157 (BCF = 1435 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3856 days (HL = 0.004116 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.024 (BCF = 1.057)
Log BAF Arnot-Gobas method (upper trophic) = 0.024 (BAF = 1.057)
log Kow used: 8.52 (estimated)
Volatilization from Water:
Henry LC: 4.54E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.059E+026 hours (1.274E+025 days)
Half-Life from Model Lake : 3.337E+027 hours (1.39E+026 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 6.1e-011 0.303 1000
Water 1.08 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.32e+003 hr