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CAS Number: 104380-54-3
SMILES : CC(=CCc1c(ccc2c1OCC(C2(=O))c3c(cc(cc3)O)O)O)CO
CHEM :
MOL FOR: C20 H20 O6
MOL WT : 356.38
------------------------------ 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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 562.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 241.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-012 (Modified Grain method)
Subcooled liquid VP: 2.23E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.97E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 329.1
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1455.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-024 atm-m3/mole (3.07E-019 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: 1.425E-017 atm-m3/mole (1.444E-012 Pa-m3/mole)
VP: 1E-014 mm Hg (source: MPBPVP)
WS: 329 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: -21.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.627
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3321
Biowin2 (Non-Linear Model) : 0.9913
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5104 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4999 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3701
Biowin6 (MITI Non-Linear Model): 0.1565
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0697
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): 2.97E-010 Pa (2.23E-012 mm Hg)
Log Koa (Koawin est ): 24.627
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E+004
Octanol/air (Koa) model: 1.04E+012
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 = 319.1114 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.133 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 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 : 4544 L/kg (MCI method)
Log Koc: 3.657 (MCI method)
Koc : 589.2 L/kg (Kow method)
Log Koc: 2.770 (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 = 0.624 (BCF = 4.203 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3480 days (HL = 0.004488 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.606 (BCF = 4.035)
Log BAF Arnot-Gobas method (upper trophic) = 0.606 (BAF = 4.035)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 3.03E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.648E+020 hours (1.52E+019 days)
Half-Life from Model Lake : 3.979E+021 hours (1.658E+020 days)
Removal In Wastewater Treatment:
Total removal: 3.90 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.79 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 1.41e-011 0.356 1000
Water 10.9 900 1000
Soil 86.3 1.8e+003 1000
Sediment 2.85 8.1e+003 0
Persistence Time: 1.9e+003 hr