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CAS Number: 29741-10-4
SMILES : c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
CHEM :
MOL FOR: C21 H18 O12
MOL WT : 462.37
------------------------------ 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) = 0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 742.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 325.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.07E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 5.43E-021 (Modified Grain method)
Subcooled liquid VP: 1.02E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.36E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4245
log Kow used: 0.52 (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:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-032 atm-m3/mole (1.20E-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: 5.833E-027 atm-m3/mole (5.910E-022 Pa-m3/mole)
VP: 4.07E-023 mm Hg (source: MPBPVP)
WS: 4.25E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (KowWin est)
Log Kaw used: -30.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.833
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3470
Biowin2 (Non-Linear Model) : 0.9777
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0437 (weeks )
Biowin4 (Primary Survey Model) : 4.1959 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8130
Biowin6 (MITI Non-Linear Model): 0.1351
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0168
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): 1.36E-017 Pa (1.02E-019 mm Hg)
Log Koa (Koawin est ): 30.833
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E+011
Octanol/air (Koa) model: 1.67E+018
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 = 282.2431 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.285 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 2.177 L/kg (Kow method)
Log Koc: 0.338 (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) = -2.9925 days (HL = 0.001017 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.9553)
Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.9553)
log Kow used: 0.52 (estimated)
Volatilization from Water:
Henry LC: 1.19E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.058E+029 hours (4.408E+027 days)
Half-Life from Model Lake : 1.154E+030 hours (4.809E+028 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 5.93e-012 0.675 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr