SMILES : O=C(OCC)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, ethyl ester
CAS NUM: 000118-61-6
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.09
Log Kow (Exper. database match) = 2.95
Exper. Ref: Korenman,YI & Danilov,VN (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 269.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0311 (Mean VP of Antoine & Grain methods)
MP (exp database): 1 deg C
BP (exp database): 232.5 deg C
VP (exp database): 8.46E-02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 737.1
log Kow used: 2.95 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1348.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.04E-006 atm-m3/mole
Group Method: 3.01E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.226E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (exp database)
Log Kaw used: -3.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.557
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9584
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0285 (weeks )
Biowin4 (Primary Survey Model) : 3.8766 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7084
Biowin6 (MITI Non-Linear Model): 0.8310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6534
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): 11.3 Pa (0.0846 mm Hg)
Log Koa (Koawin est ): 6.557
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.66E-007
Octanol/air (Koa) model: 8.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.61E-006
Mackay model : 2.13E-005
Octanol/air (Koa) model: 7.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5753 E-12 cm3/molecule-sec
Half-Life = 0.851 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.207 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 236.4
Log Koc: 2.374
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.572 (BCF = 37.28)
log Kow used: 2.95 (expkow database)
Volatilization from Water:
Henry LC: 6.04E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 191.2 hours (7.967 days)
Half-Life from Model Lake : 1486 hours (61.9 days)
Removal In Wastewater Treatment:
Total removal: 5.60 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.16 percent
Total to Air: 0.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.65 20.4 1000
Water 25.1 360 1000
Soil 72.9 720 1000
Sediment 0.382 3.24e+003 0
Persistence Time: 463 hr