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CAS Number: 943632-90-4
SMILES : CC=CC1=CC2=C(c3c(CO2)c(c(c(c3O)O)OC)C(=O))C(=O)O1
CHEM :
MOL FOR: C17 H14 O7
MOL WT : 330.30
------------------------------ 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) = 0.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 525.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.59E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-010 (Modified Grain method)
Subcooled liquid VP: 1.04E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2266
log Kow used: 0.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5539.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Vinyl/Allyl Ethers
Phenols, Poly
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-018 atm-m3/mole (1.50E-013 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: 1.456E-016 atm-m3/mole (1.475E-011 Pa-m3/mole)
VP: 7.59E-013 mm Hg (source: MPBPVP)
WS: 2.27E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.65 (KowWin est)
Log Kaw used: -16.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.868
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0653
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6778 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9436 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7735
Biowin6 (MITI Non-Linear Model): 0.5920
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8257
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.39E-008 Pa (1.04E-010 mm Hg)
Log Koa (Koawin est ): 16.868
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 216
Octanol/air (Koa) model: 1.81E+004
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 = 422.5250 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.226 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.764999 E-17 cm3/molecule-sec
Half-Life = 0.073 Days (at 7E11 mol/cm3)
Half-Life = 1.745 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 : 91.96 L/kg (MCI method)
Log Koc: 1.964 (MCI method)
Koc : 19.44 L/kg (Kow method)
Log Koc: 1.289 (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) = -3.2164 days (HL = 0.0006076 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9767)
Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9767)
log Kow used: 0.65 (estimated)
Volatilization from Water:
Henry LC: 1.48E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.19E+014 hours (2.996E+013 days)
Half-Life from Model Lake : 7.843E+015 hours (3.268E+014 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 1.61e-007 0.451 1000
Water 17.7 900 1000
Soil 82.2 1.8e+003 1000
Sediment 0.112 8.1e+003 0
Persistence Time: 1.59e+003 hr