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CAS Num: 000120-47-8
SMILES : O=C(OCC)c(ccc(O)c1)c1
CHEM : Benzoic acid, 4-hydroxy-, ethyl ester
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.49
Log Kow (Exper. database match) = 2.47
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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): 9.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0124 (Modified Grain method)
MP (exp database): 117 deg C
BP (exp database): 297.5 deg C
Subcooled liquid VP: 0.000755 mm Hg (25 deg C, Mod-Grain method)
: 0.101 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1894
log Kow used: 2.47 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 885 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1348.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-009 atm-m3/mole (4.86E-004 Pa-m3/mole)
Group Method: 3.01E-009 atm-m3/mole (3.05E-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: 1.073E-008 atm-m3/mole (1.087E-003 Pa-m3/mole)
VP: 9.29E-005 mm Hg (source: MPBPVP)
WS: 1.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (exp database)
Log Kaw used: -6.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.178
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): 0.101 Pa (0.000755 mm Hg)
Log Koa (Koawin est ): 9.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.98E-005
Octanol/air (Koa) model: 0.00037
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00108
Mackay model : 0.00238
Octanol/air (Koa) model: 0.0287
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):
0.00173 (Junge-Pankow, Mackay avg)
0.0287 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 157.3 L/kg (MCI method)
Log Koc: 2.197 (MCI method)
Koc : 246.9 L/kg (Kow method)
Log Koc: 2.393 (Kow method)
Experimental Log Koc: 2.21 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.012E-003 L/mol-sec
Kb Half-Life at pH 8: 3.653 years
Kb Half-Life at pH 7: 36.534 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.297 (BCF = 19.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5303 days (HL = 0.02949 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.911 (BCF = 8.151)
Log BAF Arnot-Gobas method (upper trophic) = 0.911 (BAF = 8.151)
log Kow used: 2.47 (expkow database)
Volatilization from Water:
Henry LC: 3.01E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.507E+005 hours (1.045E+004 days)
Half-Life from Model Lake : 2.736E+006 hours (1.14E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 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 0.0525 20.4 1000
Water 18.5 360 1000
Soil 81.3 720 1000
Sediment 0.148 3.24e+003 0
Persistence Time: 742 hr