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CAS Number: 94050-90-5
SMILES : CC(C(=O)O)Oc1ccc(cc1)O
CHEM :
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00177 (Modified Grain method)
Subcooled liquid VP: 0.000105 mm Hg (25 deg C, Mod-Grain method)
: 0.014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.211e+004
log Kow used: 1.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8754e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-012 atm-m3/mole (2.35E-007 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: 7.571E-011 atm-m3/mole (7.671E-006 Pa-m3/mole)
VP: 1.33E-005 mm Hg (source: MPBPVP)
WS: 4.21E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.27 (KowWin est)
Log Kaw used: -10.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.293
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9812
Biowin2 (Non-Linear Model) : 0.9855
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1594 (weeks )
Biowin4 (Primary Survey Model) : 4.0873 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5934
Biowin6 (MITI Non-Linear Model): 0.6485
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6545
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): 0.014 Pa (0.000105 mm Hg)
Log Koa (Koawin est ): 11.293
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000214
Octanol/air (Koa) model: 0.0482
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00768
Mackay model : 0.0169
Octanol/air (Koa) model: 0.794
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.5311 E-12 cm3/molecule-sec
Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.331 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0123 (Junge-Pankow, Mackay avg)
0.794 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.72 L/kg (MCI method)
Log Koc: 1.375 (MCI method)
Koc : 12.05 L/kg (Kow method)
Log Koc: 1.081 (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) = -1.0854 days (HL = 0.08214 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.370 (BCF = 2.342)
Log BAF Arnot-Gobas method (upper trophic) = 0.370 (BAF = 2.342)
log Kow used: 1.27 (estimated)
Volatilization from Water:
Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.406E+008 hours (1.419E+007 days)
Half-Life from Model Lake : 3.716E+009 hours (1.548E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 4.68e-005 6.66 1000
Water 25.7 360 1000
Soil 74.3 720 1000
Sediment 0.0725 3.24e+003 0
Persistence Time: 682 hr