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CAS Number: 79886-50-3
SMILES : c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4
cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)O
CHEM :
MOL FOR: C34 H28 O22
MOL WT : 788.59
------------------------------ 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) = 0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1107.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 4.95E-032 (Modified Grain method)
Subcooled liquid VP: 1.9E-030 mm Hg (25 deg C, Mod-Grain method)
: 2.54E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.95
log Kow used: 0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5326e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
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: 4.953E-032 atm-m3/mole (5.018E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 20.9 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) : 2.2699
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8452 (weeks )
Biowin4 (Primary Survey Model) : 4.2218 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8517
Biowin6 (MITI Non-Linear Model): 0.0496
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.8275
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.53E-028 Pa (1.9E-030 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E+022
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 = 264.5157 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.114 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)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.228E+008 L/kg (MCI method)
Log Koc: 8.348 (MCI method)
Koc : 573.7 L/kg (Kow method)
Log Koc: 2.759 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.238E-001 L/mol-sec
Kb Half-Life at pH 8: 24.775 days
Kb Half-Life at pH 7: 247.755 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -11.5924 days (HL = 2.556e-012 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.009 (BCF = 1.021)
Log BAF Arnot-Gobas method (upper trophic) = 0.009 (BAF = 1.021)
log Kow used: 0.84 (estimated)
Volatilization from Water:
Henry LC: 1.84E-035 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 8.948E+031 hours (3.728E+030 days)
Half-Life from Model Lake : 9.761E+032 hours (4.067E+031 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000222 0.971 1000
Water 2.93 360 1000
Soil 39.5 720 1000
Sediment 57.6 3.24e+003 0
Persistence Time: 1.66e+003 hr