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CAS Number: 17048-39-4
SMILES : O=C(Oc1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)Oc2cc(C(=O)O)cc(O)c2O)C
CHEM :
MOL FOR: C20 H16 O12
MOL WT : 448.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 591.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.25E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 4.33E-013 (Modified Grain method)
Subcooled liquid VP: 1.06E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-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): 344.4
log Kow used: 1.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2450.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.87E-024 atm-m3/mole (4.93E-019 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: 5.567E-018 atm-m3/mole (5.641E-013 Pa-m3/mole)
VP: 3.25E-015 mm Hg (source: MPBPVP)
WS: 344 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (KowWin est)
Log Kaw used: -21.701 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6393
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9699 (weeks )
Biowin4 (Primary Survey Model) : 4.2039 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2928
Biowin6 (MITI Non-Linear Model): 0.9654
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3301
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): 1.41E-010 Pa (1.06E-012 mm Hg)
Log Koa (Koawin est ): 23.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E+004
Octanol/air (Koa) model: 3.4E+010
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 = 8.0239 E-12 cm3/molecule-sec
Half-Life = 1.333 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.996 Hrs
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 : 8835 L/kg (MCI method)
Log Koc: 3.946 (MCI method)
Koc : 14.28 L/kg (Kow method)
Log Koc: 1.155 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.397E+001 L/mol-sec
Kb Half-Life at pH 8: 13.783 hours
Kb Half-Life at pH 7: 5.743 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) = -5.2876 days (HL = 5.158e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.151 (BCF = 1.416)
Log BAF Arnot-Gobas method (upper trophic) = 0.151 (BAF = 1.416)
log Kow used: 1.44 (estimated)
Volatilization from Water:
Henry LC: 4.87E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.546E+020 hours (1.061E+019 days)
Half-Life from Model Lake : 2.777E+021 hours (1.157E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 1.19e-010 32 1000
Water 15.1 360 1000
Soil 80.9 720 1000
Sediment 4.01 3.24e+003 0
Persistence Time: 813 hr