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CAS Number: 25328-77-2
SMILES : c1cc(ccc1C(=C2C(=C(C(=O)O2)c3cc(c(c(c3)O)O)O)O)C(=O)O)O
CHEM :
MOL FOR: C18 H12 O9
MOL WT : 372.29
------------------------------ 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) = 0.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 676.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 295.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.19E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 6.92E-017 (Modified Grain method)
Subcooled liquid VP: 5.29E-016 mm Hg (25 deg C, Mod-Grain method)
: 7.05E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.838e+004
log Kow used: 0.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 590.04 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Alcohols-acid
Phenols, Poly -acid
Vinyl/Allyl Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.82E-032 atm-m3/mole (9.95E-027 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: 8.958E-024 atm-m3/mole (9.077E-019 Pa-m3/mole)
VP: 5.19E-019 mm Hg (source: MPBPVP)
WS: 2.84E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.21 (KowWin est)
Log Kaw used: -29.396 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4391
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2668 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2134 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5968
Biowin6 (MITI Non-Linear Model): 0.2764
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0778
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): 7.05E-014 Pa (5.29E-016 mm Hg)
Log Koa (Koawin est ): 29.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.25E+007
Octanol/air (Koa) model: 9.91E+016
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 = 244.0950 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.526 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.148 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 : 393.4 L/kg (MCI method)
Log Koc: 2.595 (MCI method)
Koc : 2.899 L/kg (Kow method)
Log Koc: 0.462 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -4.0174 days (HL = 9.607e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.924)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.924)
log Kow used: 0.21 (estimated)
Volatilization from Water:
Henry LC: 9.82E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.15E+028 hours (4.793E+026 days)
Half-Life from Model Lake : 1.255E+029 hours (5.229E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 1.07e-014 0.193 1000
Water 18.8 208 1000
Soil 81 416 1000
Sediment 0.23 1.87e+003 0
Persistence Time: 462 hr