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CAS Number: 906-33-2
SMILES : C1(O)C(O)C(OC(=O)C=Cc2cc(O)c(O)cc2)CC(C(=O)O)(O)C1
CHEM : NEOCHLOROGENIC ACID
MOL FOR: C16 H18 O9
MOL WT : 354.32
------------------------------ 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) = -1.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 575.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 247.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.25E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.99E-014 (Modified Grain method)
Subcooled liquid VP: 5.91E-014 mm Hg (25 deg C, Mod-Grain method)
: 7.88E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.047e+005
log Kow used: -1.01 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4e+004 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Phenols, Poly -acid
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: 2.592E-022 atm-m3/mole (2.626E-017 Pa-m3/mole)
VP: 2.25E-016 mm Hg (source: MPBPVP)
WS: 4.05E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.01 (KowWin est)
Log Kaw used: -20.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.278
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1909
Biowin2 (Non-Linear Model) : 0.9935
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1416 (weeks )
Biowin4 (Primary Survey Model) : 4.1359 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8151
Biowin6 (MITI Non-Linear Model): 0.4413
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7324
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): 7.88E-012 Pa (5.91E-014 mm Hg)
Log Koa (Koawin est ): 19.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.81E+005
Octanol/air (Koa) model: 4.66E+006
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 = 76.5028 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 79.1628 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.621 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.1102 L/kg (Kow method)
Log Koc: -0.958 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec
Kb Half-Life at pH 8: 7.773 years
Kb Half-Life at pH 7: 77.731 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -3.7052 days (HL = 0.0001972 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)
log Kow used: -1.01 (estimated)
Volatilization from Water:
Henry LC: 1.26E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.747E+018 hours (3.644E+017 days)
Half-Life from Model Lake : 9.542E+019 hours (3.976E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 6.72e-008 2.97 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr