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CAS Number: 306-23-0
SMILES : c1ccccc1C(O)C(O)C(=O)O
CHEM : Benzenepropanoic acid, .alpha.,beta.-dihydroxy-
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ 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) = 1.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.24E-005 (Modified Grain method)
Subcooled liquid VP: 1.49E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000199 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.455e+004
log Kow used: 1.13 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.29e+004 mg/L (16 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 9e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.35E-010 atm-m3/mole (3.39E-005 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: 2.768E-012 atm-m3/mole (2.804E-007 Pa-m3/mole)
VP: 1.68E-007 mm Hg (source: MPBPVP)
WS: 1.46E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.13 (KowWin est)
Log Kaw used: -7.863 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1791
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5031 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2343 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6543
Biowin6 (MITI Non-Linear Model): 0.7636
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8967
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): 0.000199 Pa (1.49E-006 mm Hg)
Log Koa (Koawin est ): 8.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0151
Octanol/air (Koa) model: 0.000242
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.353
Mackay model : 0.547
Octanol/air (Koa) model: 0.019
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.0414 E-12 cm3/molecule-sec
Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.404 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.45 (Junge-Pankow, Mackay avg)
0.019 (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 : 0.9076 L/kg (Kow method)
Log Koc: -0.042 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7539 days (HL = 0.01762 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.159 (BCF = 1.442)
Log BAF Arnot-Gobas method (upper trophic) = 0.159 (BAF = 1.442)
log Kow used: 1.13 (estimated)
Volatilization from Water:
Henry LC: 3.35E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.359E+006 hours (9.829E+004 days)
Half-Life from Model Lake : 2.573E+007 hours (1.072E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.0175 12.8 1000
Water 28.2 208 1000
Soil 71.7 416 1000
Sediment 0.0594 1.87e+003 0
Persistence Time: 412 hr