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CAS Number: 528-53-0
SMILES : Oc1cc(O)c2C=C(O)C(c3cc(O)c(O)c(O)c3)=O(CL)c2c1
CHEM : Delphinidin
MOL FOR: C15 H11 CL1 O7
MOL WT : 338.70
------------------------------ 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) = 2.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 553.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.11E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.81E-012 (Modified Grain method)
MP (exp database): >350 deg C
Subcooled liquid VP: 4.17E-012 mm Hg (25 deg C, Mod-Grain method)
: 5.56E-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): 408.2
log Kow used: 2.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6949 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
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: 2.304E-017 atm-m3/mole (2.334E-012 Pa-m3/mole)
VP: 2.11E-014 mm Hg (source: MPBPVP)
WS: 408 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) : 1.3241
Biowin2 (Non-Linear Model) : 0.9794
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8926 (weeks )
Biowin4 (Primary Survey Model) : 3.6870 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2258
Biowin6 (MITI Non-Linear Model): 0.0357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9172
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): 5.56E-010 Pa (4.17E-012 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.4E+003
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 = 287.7400 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.764 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 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 : 2.654E+004 L/kg (MCI method)
Log Koc: 4.424 (MCI method)
Koc : 340.1 L/kg (Kow method)
Log Koc: 2.532 (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 = 1.080 (BCF = 12.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3661 days (HL = 0.0004304 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.460 (BCF = 2.883)
Log BAF Arnot-Gobas method (upper trophic) = 0.460 (BAF = 2.883)
log Kow used: 2.14 (estimated)
Volatilization from Water:
Henry LC: 2.3E-017 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.677E+013 hours (1.949E+012 days)
Half-Life from Model Lake : 5.103E+014 hours (2.126E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 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 0.000122 0.835 1000
Water 13.7 360 1000
Soil 75.9 720 1000
Sediment 10.4 3.24e+003 0
Persistence Time: 865 hr