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CAS Number: 22717-57-3
SMILES : O=C(OC)c(c(O)ccc1C)c1
CHEM : Benzoic acid, 2-hydroxy-5-methyl-, methyl ester
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0157 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.09 (Mean VP of Antoine & Grain methods)
MP (exp database): -1 deg C
BP (exp database): 244.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 496.5
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1384.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.02E-006 atm-m3/mole (5.08E-001 Pa-m3/mole)
Group Method: 2.39E-009 atm-m3/mole (2.42E-004 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: 6.914E-006 atm-m3/mole (7.006E-001 Pa-m3/mole)
VP: 0.0157 mm Hg (source: MPBPVP)
WS: 497 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -3.688 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.838
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0131
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9537 (weeks )
Biowin4 (Primary Survey Model) : 3.8081 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6922
Biowin6 (MITI Non-Linear Model): 0.7941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3510
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 6.838
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 1.69E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 0.000135
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.6192 E-12 cm3/molecule-sec
Half-Life = 0.785 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.424 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
0.000135 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 141.3 L/kg (MCI method)
Log Koc: 2.150 (MCI method)
Koc : 587.1 L/kg (Kow method)
Log Koc: 2.769 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.991E-002 L/mol-sec
Kb Half-Life at pH 8: 268.214 days
Kb Half-Life at pH 7: 7.343 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.746 (BCF = 55.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5207 days (HL = 0.03015 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.081 (BCF = 12.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.081 (BAF = 12.05)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 5.02E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 151.7 hours (6.319 days)
Half-Life from Model Lake : 1763 hours (73.44 days)
Removal In Wastewater Treatment:
Total removal: 7.44 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.04 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.61 18.8 1000
Water 26.8 360 1000
Soil 71.4 720 1000
Sediment 0.198 3.24e+003 0
Persistence Time: 450 hr