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CAS Number: 94805-82-0
SMILES : CC(=CCc1c(cc2c(c1OC)C=C(C(=O)O2)c3c(cc(cc3)O)O)O)C
CHEM :
MOL FOR: C21 H20 O6
MOL WT : 368.39
------------------------------ 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) = 4.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 567.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.36E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.14E-012 (Modified Grain method)
Subcooled liquid VP: 5.61E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.49E-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): 4.11
log Kow used: 4.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8961 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.38E-020 atm-m3/mole (7.48E-015 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: 2.783E-015 atm-m3/mole (2.820E-010 Pa-m3/mole)
VP: 2.36E-014 mm Hg (source: MPBPVP)
WS: 4.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.27 (KowWin est)
Log Kaw used: -17.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2804
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5615 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6729 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3386
Biowin6 (MITI Non-Linear Model): 0.0829
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5388
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): 7.48E-010 Pa (5.61E-012 mm Hg)
Log Koa (Koawin est ): 21.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.01E+003
Octanol/air (Koa) model: 1.51E+009
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 = 319.7706 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.083 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.197 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 : 1.03E+005 L/kg (MCI method)
Log Koc: 5.013 (MCI method)
Koc : 5996 L/kg (Kow method)
Log Koc: 3.778 (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 = 2.484 (BCF = 305 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9354 days (HL = 0.0116 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 4.27 (estimated)
Volatilization from Water:
Henry LC: 7.38E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.523E+016 hours (6.345E+014 days)
Half-Life from Model Lake : 1.661E+017 hours (6.921E+015 days)
Removal In Wastewater Treatment:
Total removal: 43.65 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.22 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 9.86e-008 0.268 1000
Water 5.97 900 1000
Soil 62.3 1.8e+003 1000
Sediment 31.7 8.1e+003 0
Persistence Time: 2.64e+003 hr