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CAS Number: 1178-24-1
SMILES : COc1c(cc(cc1)C2=C(C(=O)c3c(O2)c(c(c(c3OC)OC)OC)OC)OC)OC
CHEM :
MOL FOR: C22 H24 O9
MOL WT : 432.43
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.86E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.48E-009 (Modified Grain method)
Subcooled liquid VP: 6.58E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.77E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 35.1
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.62606 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-015 atm-m3/mole (1.03E-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: 7.878E-013 atm-m3/mole (7.983E-008 Pa-m3/mole)
VP: 4.86E-011 mm Hg (source: MPBPVP)
WS: 35.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -13.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.420
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1245
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8056 (months )
Biowin4 (Primary Survey Model) : 3.7317 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9390
Biowin6 (MITI Non-Linear Model): 0.6279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5898
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): 8.77E-007 Pa (6.58E-009 mm Hg)
Log Koa (Koawin est ): 15.420
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.42
Octanol/air (Koa) model: 646
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 255.8572 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.502 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.151E+005 L/kg (MCI method)
Log Koc: 5.061 (MCI method)
Koc : 186.3 L/kg (Kow method)
Log Koc: 2.270 (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 = 0.425 (BCF = 2.661 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5524 days (HL = 0.2803 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.029 (BCF = 10.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.029 (BAF = 10.68)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.194E+012 hours (4.973E+010 days)
Half-Life from Model Lake : 1.302E+013 hours (5.426E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 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 6.62e-007 0.344 1000
Water 4.24 1.44e+003 1000
Soil 62.5 2.88e+003 1000
Sediment 33.3 1.3e+004 0
Persistence Time: 4.21e+003 hr