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CAS Number: 138-59-0

SMILES : OC1CC(=CC(O)C1O)C(=O)(O)

CHEM : Shikimic acid

MOL FOR: C7 H10 O5

MOL WT : 174.15

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = -1.34

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 372.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 133.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 6.67E-007 (Modified Grain method)

MP (exp database): 186 deg C

Subcooled liquid VP: 2.41E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.21E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.34 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.5e+005 mg/L (21 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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 Alcohols-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.69E-014 atm-m3/mole (2.73E-009 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: 1.146E-015 atm-m3/mole (1.161E-010 Pa-m3/mole)

VP: 5E-009 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -1.34 (KowWin est)

Log Kaw used: -11.959 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.619

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2135

Biowin2 (Non-Linear Model) : 0.9894

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6588 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3704 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9219

Biowin6 (MITI Non-Linear Model): 0.8208

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3460

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): 3.21E-005 Pa (2.41E-007 mm Hg)

Log Koa (Koawin est ): 10.619

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0934

Octanol/air (Koa) model: 0.0102

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.771

Mackay model : 0.882

Octanol/air (Koa) model: 0.45

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.4007 E-12 cm3/molecule-sec

Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.090 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.827 (Junge-Pankow, Mackay avg)

0.45 (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 : 0.03905 L/kg (Kow method)

Log Koc: -1.408 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9679 days (HL = 0.01077 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8945)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)

log Kow used: -1.34 (estimated)

Volatilization from Water:

Henry LC: 2.69E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.872E+010 hours (1.197E+009 days)

Half-Life from Model Lake : 3.133E+011 hours (1.306E+010 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 1.45e-005 1.97 1000

Water 28.1 208 1000

Soil 71.8 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 414 hr

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