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CAS Number: 134-04-3
SMILES : Oc1cc(O)c2C=C(O)C(c3ccc(O)cc3)=O(CL)c2c1
CHEM : Pelargonidin
MOL FOR: C15 H11 CL1 O5
MOL WT : 306.70
------------------------------ 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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 483.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.17E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 9.56E-010 (Modified Grain method)
MP (exp database): >350 deg C
Subcooled liquid VP: 5.77E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.7E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 219.1
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.882 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 1.321E-014 atm-m3/mole (1.338E-009 Pa-m3/mole)
VP: 7.17E-012 mm Hg (source: MPBPVP)
WS: 219 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) : 1.1077
Biowin2 (Non-Linear Model) : 0.9239
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8505 (weeks )
Biowin4 (Primary Survey Model) : 3.6538 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2090
Biowin6 (MITI Non-Linear Model): 0.0427
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5649
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): 7.69E-008 Pa (5.77E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 39
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 287.4600 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.790 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):
0.999 (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 : 1.545E+004 L/kg (MCI method)
Log Koc: 4.189 (MCI method)
Koc : 313.8 L/kg (Kow method)
Log Koc: 2.497 (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 = 1.436 (BCF = 27.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6403 days (HL = 0.02289 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.897 (BCF = 7.891)
Log BAF Arnot-Gobas method (upper trophic) = 0.897 (BAF = 7.891)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 1.32E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.764E+010 hours (3.235E+009 days)
Half-Life from Model Lake : 8.47E+011 hours (3.529E+010 days)
Removal In Wastewater Treatment:
Total removal: 3.73 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.62 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 0.000447 0.836 1000
Water 14.6 360 1000
Soil 78.8 720 1000
Sediment 6.61 3.24e+003 0
Persistence Time: 830 hr