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CAS Number: 113270-18-1
SMILES : c1ccc(cc1)C(=O)OCC2C(C(C(C(O2)Oc3cc(c(cc3)CO)O)O)O)O
CHEM :
MOL FOR: C20 H22 O9
MOL WT : 406.39
------------------------------ 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) = 0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 605.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.92E-015 (Modified Grain method)
Subcooled liquid VP: 5.63E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.51E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5330
log Kow used: 0.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.22E-023 atm-m3/mole (6.31E-018 Pa-m3/mole)
Group Method: 1.04E-031 atm-m3/mole (1.06E-026 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.445E-021 atm-m3/mole (1.464E-016 Pa-m3/mole)
VP: 1.44E-017 mm Hg (source: MPBPVP)
WS: 5.33E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (KowWin est)
Log Kaw used: -20.595 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.945
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3916
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0928 (weeks )
Biowin4 (Primary Survey Model) : 4.1201 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8740
Biowin6 (MITI Non-Linear Model): 0.3963
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2111
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): 7.51E-013 Pa (5.63E-015 mm Hg)
Log Koa (Koawin est ): 20.945
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4E+006
Octanol/air (Koa) model: 2.16E+008
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 = 263.2620 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.253 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 : 184.7 L/kg (MCI method)
Log Koc: 2.266 (MCI method)
Koc : 2.303 L/kg (Kow method)
Log Koc: 0.362 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec
Kb Half-Life at pH 8: 97.540 days
Kb Half-Life at pH 7: 2.670 years
(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) = -3.6204 days (HL = 0.0002397 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9358)
Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9358)
log Kow used: 0.35 (estimated)
Volatilization from Water:
Henry LC: 6.22E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.898E+019 hours (7.906E+017 days)
Half-Life from Model Lake : 2.07E+020 hours (8.625E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 3.16e-007 0.975 1000
Water 17.9 360 1000
Soil 81.9 720 1000
Sediment 0.161 3.24e+003 0
Persistence Time: 761 hr