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CAS Number: 264923-56-0
SMILES : c1cc(ccc1C2=C3C(=Cc4cc(c(cc4O3)O)O)OC2(=O))O
CHEM :
MOL FOR: C17 H10 O6
MOL WT : 310.27
------------------------------ 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) = 1.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 528.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.82E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.77E-011 (Modified Grain method)
Subcooled liquid VP: 8.32E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-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): 5320
log Kow used: 1.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 266.11 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Phenols, Poly
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-019 atm-m3/mole (1.10E-014 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: 4.466E-017 atm-m3/mole (4.525E-012 Pa-m3/mole)
VP: 5.82E-013 mm Hg (source: MPBPVP)
WS: 5.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.03 (KowWin est)
Log Kaw used: -17.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2534
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7648 (weeks )
Biowin4 (Primary Survey Model) : 3.8253 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5762
Biowin6 (MITI Non-Linear Model): 0.3899
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7820
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): 1.11E-008 Pa (8.32E-011 mm Hg)
Log Koa (Koawin est ): 18.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 270
Octanol/air (Koa) model: 5.96E+005
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 = 300.1700 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.656 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 583.200012 E-17 cm3/molecule-sec
Half-Life = 0.002 Days (at 7E11 mol/cm3)
Half-Life = 2.830 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 : 1.206E+004 L/kg (MCI method)
Log Koc: 4.081 (MCI method)
Koc : 96.76 L/kg (Kow method)
Log Koc: 1.986 (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 = 0.349 (BCF = 2.235 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9238 days (HL = 0.001192 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.051 (BCF = 1.125)
Log BAF Arnot-Gobas method (upper trophic) = 0.051 (BAF = 1.125)
log Kow used: 1.03 (estimated)
Volatilization from Water:
Henry LC: 1.08E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.549E+015 hours (3.979E+014 days)
Half-Life from Model Lake : 1.042E+017 hours (4.34E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 2.85e-008 0.0447 1000
Water 14.8 360 1000
Soil 79.9 720 1000
Sediment 5.3 3.24e+003 0
Persistence Time: 823 hr