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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