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CAS Number: 87-28-5
SMILES : O=C(OCCO)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.16E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00289 (Modified Grain method)
MP (exp database): 37 deg C
Subcooled liquid VP: 2.78E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0037 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.681e+004
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.27e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86395 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 : 2.21E-010 atm-m3/mole (2.24E-005 Pa-m3/mole)
Group Method: 3.46E-014 atm-m3/mole (3.50E-009 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: 1.931E-010 atm-m3/mole (1.957E-005 Pa-m3/mole)
VP: 2.16E-005 mm Hg (source: MPBPVP)
WS: 2.68E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -8.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1095
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1531 (weeks )
Biowin4 (Primary Survey Model) : 3.9830 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8710
Biowin6 (MITI Non-Linear Model): 0.9272
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8917
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): 0.00371 Pa (2.78E-005 mm Hg)
Log Koa (Koawin est ): 9.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000809
Octanol/air (Koa) model: 0.00116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0284
Mackay model : 0.0608
Octanol/air (Koa) model: 0.0848
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9126 E-12 cm3/molecule-sec
Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.589 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0446 (Junge-Pankow, Mackay avg)
0.0848 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.06 L/kg (MCI method)
Log Koc: 1.148 (MCI method)
Koc : 32.85 L/kg (Kow method)
Log Koc: 1.517 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.487 (BCF = 3.068 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1120 days (HL = 0.007727 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.232 (BCF = 1.706)
Log BAF Arnot-Gobas method (upper trophic) = 0.232 (BAF = 1.706)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 2.21E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.576E+006 hours (1.49E+005 days)
Half-Life from Model Lake : 3.901E+007 hours (1.625E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.00462 15.2 1000
Water 28.7 360 1000
Soil 71.2 720 1000
Sediment 0.0695 3.24e+003 0
Persistence Time: 655 hr