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CAS Number: 125882-66-8
SMILES : CC1=CC(C(C(C1)c2c(cc(cc2)O)O)C(=O)c3c(c(c(cc3)O)CC=C(C)C)O)c4c(cc(cc4
O)c5cc6c(o5)c(c(cc6)O)CC=C(C)C)O
CHEM :
MOL FOR: C44 H44 O9
MOL WT : 716.84
------------------------------ 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) = 11.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 978.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.61E-026 (Modified Grain method)
Subcooled liquid VP: 6.19E-025 mm Hg (25 deg C, Mod-Grain method)
: 8.25E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.11e-009
log Kow used: 11.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.1684e-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 : 2.52E-033 atm-m3/mole (2.56E-028 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: 1.868E-020 atm-m3/mole (1.893E-015 Pa-m3/mole)
VP: 1.21E-028 mm Hg (source: MPBPVP)
WS: 6.11E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.98 (KowWin est)
Log Kaw used: -30.987 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 42.967
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4425
Biowin2 (Non-Linear Model) : 0.7399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6878 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7950 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8490
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0504
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): 8.25E-023 Pa (6.19E-025 mm Hg)
Log Koa (Koawin est ): 42.967
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.63E+016
Octanol/air (Koa) model: 2.28E+030
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 = 684.4503 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.252 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 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: 11.898 (MCI method)
Koc : 8.225E+008 L/kg (Kow method)
Log Koc: 8.915 (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 = 1.101 (BCF = 12.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9941 days (HL = 0.01014 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 11.98 (estimated)
Volatilization from Water:
Henry LC: 2.52E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.22E+029 hours (2.592E+028 days)
Half-Life from Model Lake : 6.786E+030 hours (2.827E+029 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 1.31e-008 0.136 1000
Water 1.58 4.32e+003 1000
Soil 65.8 8.64e+003 1000
Sediment 32.6 3.89e+004 0
Persistence Time: 1.2e+004 hr