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CAS Number: 529-44-2
SMILES : c12OC(c3cc(O)c(O)c(O)c3)=C(O)C(=O)c1c(O)cc(O)c2
CHEM :
MOL FOR: C15 H10 O8
MOL WT : 318.24
------------------------------ 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) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 585.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 252.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.84E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 9.12E-015 (Modified Grain method)
MP (exp database): 357 deg C
Subcooled liquid VP: 4.35E-013 mm Hg (25 deg C, Mod-Grain method)
: 5.79E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2234
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 189.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.86E-025 atm-m3/mole (6.96E-020 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: 1.282E-020 atm-m3/mole (1.299E-015 Pa-m3/mole)
VP: 6.84E-017 mm Hg (source: MPBPVP)
WS: 2.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -22.552 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.972
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4726
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8572 (weeks )
Biowin4 (Primary Survey Model) : 3.7714 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5935
Biowin6 (MITI Non-Linear Model): 0.3592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7769
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): 5.8E-011 Pa (4.35E-013 mm Hg)
Log Koa (Koawin est ): 23.972
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.17E+004
Octanol/air (Koa) model: 2.3E+011
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 = 239.3400 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.536 Hrs
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 : 412.9 L/kg (MCI method)
Log Koc: 2.616 (MCI method)
Koc : 242.6 L/kg (Kow method)
Log Koc: 2.385 (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 = 0.019 (BCF = 1.045 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.8837 days (HL = 0.0001307 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.146 (BCF = 1.4)
Log BAF Arnot-Gobas method (upper trophic) = 0.146 (BAF = 1.4)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 6.86E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.523E+021 hours (6.344E+019 days)
Half-Life from Model Lake : 1.661E+022 hours (6.921E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.95 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 8.98e-010 0.761 1000
Water 16.9 360 1000
Soil 82.9 720 1000
Sediment 0.284 3.24e+003 0
Persistence Time: 774 hr