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CAS Number: 113532-12-0
SMILES : c1ccc(cc1)C(=O)OCC2(C(C=CC(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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.44E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.13E-011 (Modified Grain method)
Subcooled liquid VP: 6.26E-012 mm Hg (25 deg C, Mod-Grain method)
: 8.35E-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): 130.4
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14831 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 : 1.70E-015 atm-m3/mole (1.72E-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: 3.274E-016 atm-m3/mole (3.317E-011 Pa-m3/mole)
VP: 8.44E-014 mm Hg (source: MPBPVP)
WS: 130 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (KowWin est)
Log Kaw used: -13.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3026
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7820 (weeks )
Biowin4 (Primary Survey Model) : 3.8663 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8273
Biowin6 (MITI Non-Linear Model): 0.5070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5904
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): 8.35E-010 Pa (6.26E-012 mm Hg)
Log Koa (Koawin est ): 14.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.59E+003
Octanol/air (Koa) model: 185
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 = 126.2629 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.017 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
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 : 230.7 L/kg (MCI method)
Log Koc: 2.363 (MCI method)
Koc : 8.364 L/kg (Kow method)
Log Koc: 0.922 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.336E-002 L/mol-sec
Kb Half-Life at pH 8: 1.643 years
Kb Half-Life at pH 7: 16.433 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.800 (BCF = 6.316 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0758 days (HL = 0.0008399 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.244 (BCF = 1.754)
Log BAF Arnot-Gobas method (upper trophic) = 0.244 (BAF = 1.754)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 1.7E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.752E+011 hours (2.813E+010 days)
Half-Life from Model Lake : 7.366E+012 hours (3.069E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 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 0.00535 0.82 1000
Water 18.1 360 1000
Soil 81.7 720 1000
Sediment 0.192 3.24e+003 0
Persistence Time: 734 hr