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CAS Number: 60791-48-2
SMILES : CC1(CCC2=C(c3c(O1)cc(cc3)O)Oc4cc(cc(c4C2(=O))O)OC)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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 521.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-010 (Modified Grain method)
Subcooled liquid VP: 1.32E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.76E-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): 0.5601
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4762 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-015 atm-m3/mole (2.82E-010 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: 8.741E-013 atm-m3/mole (8.857E-008 Pa-m3/mole)
VP: 1.01E-012 mm Hg (source: MPBPVP)
WS: 0.56 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.28 (KowWin est)
Log Kaw used: -12.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.224
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0224
Biowin2 (Non-Linear Model) : 0.9847
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0889 (months )
Biowin4 (Primary Survey Model) : 3.4513 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5975
Biowin6 (MITI Non-Linear Model): 0.3100
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1504
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): 1.76E-008 Pa (1.32E-010 mm Hg)
Log Koa (Koawin est ): 18.224
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 170
Octanol/air (Koa) model: 4.11E+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 = 245.7313 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.522 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 3.847E+004 L/kg (MCI method)
Log Koc: 4.585 (MCI method)
Koc : 3.067E+004 L/kg (Kow method)
Log Koc: 4.487 (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 = 2.568 (BCF = 369.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6035 days (HL = 0.2492 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.010 (BCF = 102.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.011 (BAF = 102.5)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 2.78E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.042E+011 hours (1.684E+010 days)
Half-Life from Model Lake : 4.41E+012 hours (1.837E+011 days)
Removal In Wastewater Treatment:
Total removal: 84.79 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.07 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 0.000106 0.291 1000
Water 6.32 1.44e+003 1000
Soil 75.6 2.88e+003 1000
Sediment 18.1 1.3e+004 0
Persistence Time: 3.43e+003 hr