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CAS Number: 81-27-6
SMILES : c1cc2c(c(c1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)c4c(cc(cc4O)C(=O)O)C2C5c6cccc
(c6C(=O)c7c5cc(cc7O)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O
CHEM :
MOL FOR: C42 H38 O20
MOL WT : 862.76
------------------------------ 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) = 1.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1288.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-043 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-041 (Modified Grain method)
Subcooled liquid VP: 7.29E-040 mm Hg (25 deg C, Mod-Grain method)
: 9.72E-038 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04086
log Kow used: 1.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 188.54 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-044 atm-m3/mole (2.84E-039 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: 2.778E-029 atm-m3/mole (2.815E-024 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.0409 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (KowWin est)
Log Kaw used: -41.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 43.471
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8841
Biowin2 (Non-Linear Model) : 0.9859
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5326 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6867 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2318
Biowin6 (MITI Non-Linear Model): 0.0434
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9780
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): 9.72E-038 Pa (7.29E-040 mm Hg)
Log Koa (Koawin est ): 43.471
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E+031
Octanol/air (Koa) model: 7.26E+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 = 262.5053 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.337 Min
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 : 1.424E+006 L/kg (MCI method)
Log Koc: 6.154 (MCI method)
Koc : 6.834 L/kg (Kow method)
Log Koc: 0.835 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.3044 days (HL = 4.961e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.182 (BCF = 1.519)
Log BAF Arnot-Gobas method (upper trophic) = 0.182 (BAF = 1.519)
log Kow used: 1.53 (estimated)
Volatilization from Water:
Henry LC: 2.8E-044 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.142E+040 hours (2.559E+039 days)
Half-Life from Model Lake : 6.7E+041 hours (2.792E+040 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.000374 0.978 1000
Water 2.06 900 1000
Soil 42.2 1.8e+003 1000
Sediment 55.8 8.1e+003 0
Persistence Time: 3.84e+003 hr