This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 11029-12-2
SMILES : Oc1cc(O)c(C(O)=C(OCC4C(O)C(O)C(O)C(O)O4)C(c3ccc(O)cc3)=O2)c2c1
CHEM : Anthocyanins, grape
MOL FOR: C21 H21 O11
MOL WT : 449.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 713.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 312.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.27E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 8.36E-020 (Modified Grain method)
Subcooled liquid VP: 1.06E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.41E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.805e+004
log Kow used: -0.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.322E-026 atm-m3/mole (1.339E-021 Pa-m3/mole)
VP: 6.27E-022 mm Hg (source: MPBPVP)
WS: 2.81E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9800
Biowin2 (Non-Linear Model) : 0.1282
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1577 (weeks )
Biowin4 (Primary Survey Model) : 3.9462 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5374
Biowin6 (MITI Non-Linear Model): 0.0248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8782
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.41E-016 Pa (1.06E-018 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E+010
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 450.7946 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.083 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)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6884 L/kg (MCI method)
Log Koc: 3.838 (MCI method)
Koc : 0.9409 L/kg (Kow method)
Log Koc: -0.026 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3831 days (HL = 0.0004139 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.896)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.896)
log Kow used: -0.81 (estimated)
Volatilization from Water:
Henry LC: 1.32E-026 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 9.39E+022 hours (3.913E+021 days)
Half-Life from Model Lake : 1.024E+024 hours (4.268E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 4.62e-007 0.468 1000
Water 15.3 360 1000
Soil 81.5 720 1000
Sediment 3.2 3.24e+003 0
Persistence Time: 806 hr