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CAS Number: 134476-89-4
SMILES : c1ccc(cc1)C(=O)OCC2=CC(C(C(C2O)OC(=O)c3ccccc3)O)O
CHEM :
MOL FOR: C21 H20 O7
MOL WT : 384.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 525.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.51E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.68E-012 (Modified Grain method)
Subcooled liquid VP: 2.8E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.73E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 349
log Kow used: 1.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16596 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-015 atm-m3/mole (2.03E-010 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: 5.087E-017 atm-m3/mole (5.154E-012 Pa-m3/mole)
VP: 3.51E-014 mm Hg (source: MPBPVP)
WS: 349 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (KowWin est)
Log Kaw used: -13.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.307
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6453
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1541 (weeks )
Biowin4 (Primary Survey Model) : 4.1492 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9270
Biowin6 (MITI Non-Linear Model): 0.6166
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1704
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): 3.73E-010 Pa (2.8E-012 mm Hg)
Log Koa (Koawin est ): 14.307
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E+003
Octanol/air (Koa) model: 49.8
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 = 122.8942 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.044 Hrs
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 : 246.4 L/kg (MCI method)
Log Koc: 2.392 (MCI method)
Koc : 4.424 L/kg (Kow method)
Log Koc: 0.646 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.367E-001 L/mol-sec
Kb Half-Life at pH 8: 58.684 days
Kb Half-Life at pH 7: 1.607 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.470 (BCF = 2.952 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0790 days (HL = 0.0008337 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.091 (BCF = 1.232)
Log BAF Arnot-Gobas method (upper trophic) = 0.091 (BAF = 1.232)
log Kow used: 1.22 (estimated)
Volatilization from Water:
Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.739E+011 hours (2.391E+010 days)
Half-Life from Model Lake : 6.261E+012 hours (2.609E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.0117 0.49 1000
Water 19.4 360 1000
Soil 80.3 720 1000
Sediment 0.217 3.24e+003 0
Persistence Time: 663 hr