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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

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