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CAS Number: 77053-45-3
SMILES : c1cc(c(cc1C2C(c3c(O2)c(cc(c3)C=CC(=O))O)CO)O)O
CHEM :
MOL FOR: C18 H16 O6
MOL WT : 328.32
------------------------------ 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) = 1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.4E-011 (Modified Grain method)
Subcooled liquid VP: 1.62E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.16E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5597
log Kow used: 1.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7830.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-025 atm-m3/mole (2.06E-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: 8.104E-018 atm-m3/mole (8.212E-013 Pa-m3/mole)
VP: 1.05E-013 mm Hg (source: MPBPVP)
WS: 5.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (KowWin est)
Log Kaw used: -23.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.559
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5686
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6921 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8278 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7792
Biowin6 (MITI Non-Linear Model): 0.7677
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8651
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): 2.16E-009 Pa (1.62E-011 mm Hg)
Log Koa (Koawin est ): 24.559
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E+003
Octanol/air (Koa) model: 8.89E+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 = 170.5631 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 173.1471 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
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 : 533.1 L/kg (MCI method)
Log Koc: 2.727 (MCI method)
Koc : 45.65 L/kg (Kow method)
Log Koc: 1.659 (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 = 0.388 (BCF = 2.444 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7787 days (HL = 0.001665 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.165 (BCF = 1.461)
Log BAF Arnot-Gobas method (upper trophic) = 0.165 (BAF = 1.461)
log Kow used: 1.48 (estimated)
Volatilization from Water:
Henry LC: 2.04E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.2E+021 hours (2.167E+020 days)
Half-Life from Model Lake : 5.673E+022 hours (2.364E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 1.28e-013 1.49 1000
Water 12.4 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.367 8.1e+003 0
Persistence Time: 1.8e+003 hr