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CAS Number: 2612-02-4
SMILES : O=C(O)c(c(O)ccc1OC)c1
CHEM : Benzoic acid, 2-hydroxy-5-methoxy-
MOL FOR: C8 H8 O4
MOL WT : 168.15
------------------------------ 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) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.71E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00228 (Modified Grain method)
Subcooled liquid VP: 0.000142 mm Hg (25 deg C, Mod-Grain method)
: 0.0189 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2463
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2081.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.40E-010 atm-m3/mole (8.51E-005 Pa-m3/mole)
Group Method: 4.55E-012 atm-m3/mole (4.62E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.536E-009 atm-m3/mole (1.556E-004 Pa-m3/mole)
VP: 1.71E-005 mm Hg (source: MPBPVP)
WS: 2.46E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -7.464 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.794
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0921
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9137 (weeks )
Biowin4 (Primary Survey Model) : 3.7297 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8734
Biowin6 (MITI Non-Linear Model): 0.9095
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9945
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): 0.0189 Pa (0.000142 mm Hg)
Log Koa (Koawin est ): 9.794
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000158
Octanol/air (Koa) model: 0.00153
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00569
Mackay model : 0.0125
Octanol/air (Koa) model: 0.109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.1639 E-12 cm3/molecule-sec
Half-Life = 0.879 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.552 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0091 (Junge-Pankow, Mackay avg)
0.109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.9 L/kg (MCI method)
Log Koc: 1.143 (MCI method)
Koc : 46.48 L/kg (Kow method)
Log Koc: 1.667 (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) = -1.1791 days (HL = 0.0662 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.053 (BCF = 11.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.053 (BAF = 11.29)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 8.4E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.038E+005 hours (3.766E+004 days)
Half-Life from Model Lake : 9.86E+006 hours (4.108E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.60 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 0.0174 21.1 1000
Water 28.8 360 1000
Soil 71.1 720 1000
Sediment 0.0696 3.24e+003 0
Persistence Time: 652 hr