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CAS Number: 104363-13-5
SMILES : CC(C)(C1Cc2c3c(c(cc2O1)O)C(=O)C(=CO3)c4c(cc(cc4)O)O)O
CHEM :
MOL FOR: C20 H18 O7
MOL WT : 370.36
------------------------------ 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) = 3.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 561.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 241.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-012 (Modified Grain method)
Subcooled liquid VP: 2.32E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.09E-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): 109.4
log Kow used: 3.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 278.55 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 : 1.26E-022 atm-m3/mole (1.28E-017 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: 4.677E-017 atm-m3/mole (4.739E-012 Pa-m3/mole)
VP: 1.05E-014 mm Hg (source: MPBPVP)
WS: 109 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (KowWin est)
Log Kaw used: -20.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0600
Biowin2 (Non-Linear Model) : 0.9668
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1242 (months )
Biowin4 (Primary Survey Model) : 3.3425 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3754
Biowin6 (MITI Non-Linear Model): 0.0738
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0114
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): 3.09E-010 Pa (2.32E-012 mm Hg)
Log Koa (Koawin est ): 23.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.7E+003
Octanol/air (Koa) model: 7.21E+010
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 = 268.1436 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.720 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
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 : 1278 L/kg (MCI method)
Log Koc: 3.106 (MCI method)
Koc : 1204 L/kg (Kow method)
Log Koc: 3.081 (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 = 1.183 (BCF = 15.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3928 days (HL = 0.004047 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.798 (BCF = 6.276)
Log BAF Arnot-Gobas method (upper trophic) = 0.798 (BAF = 6.276)
log Kow used: 3.18 (estimated)
Volatilization from Water:
Henry LC: 1.26E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.942E+018 hours (3.726E+017 days)
Half-Life from Model Lake : 9.755E+019 hours (4.065E+018 days)
Removal In Wastewater Treatment:
Total removal: 7.55 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.41 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 3.77e-010 0.701 1000
Water 9.21 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.78 1.3e+004 0
Persistence Time: 2.83e+003 hr