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CAS Number: 156127-36-5
SMILES : CC(=CCc1c(cc(c2c1OC(CC2(=O))c3c(cc(cc3OC)OC)OC)O)O)C
CHEM :
MOL FOR: C23 H26 O7
MOL WT : 414.46
------------------------------ 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) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 555.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.77E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 9.02E-012 (Modified Grain method)
Subcooled liquid VP: 1.36E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.82E-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): 0.1313
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8257 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.07E-016 atm-m3/mole (2.10E-011 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: 2.812E-013 atm-m3/mole (2.849E-008 Pa-m3/mole)
VP: 6.77E-014 mm Hg (source: MPBPVP)
WS: 0.131 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.69 (KowWin est)
Log Kaw used: -14.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3710
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0662 (months )
Biowin4 (Primary Survey Model) : 3.5469 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4934
Biowin6 (MITI Non-Linear Model): 0.1858
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3513
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): 1.81E-009 Pa (1.36E-011 mm Hg)
Log Koa (Koawin est ): 19.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E+003
Octanol/air (Koa) model: 1.42E+007
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 = 337.8890 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.792 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 : 2.361E+005 L/kg (MCI method)
Log Koc: 5.373 (MCI method)
Koc : 5.171E+004 L/kg (Kow method)
Log Koc: 4.714 (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 = 2.835 (BCF = 684.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0142 days (HL = 0.09679 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.583 (BCF = 38.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.583 (BAF = 38.31)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 2.07E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.758E+012 hours (2.399E+011 days)
Half-Life from Model Lake : 6.282E+013 hours (2.617E+012 days)
Removal In Wastewater Treatment:
Total removal: 90.25 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.50 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 6e-005 0.347 1000
Water 3.08 1.44e+003 1000
Soil 54.6 2.88e+003 1000
Sediment 42.3 1.3e+004 0
Persistence Time: 4.78e+003 hr