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CAS Num: 002052-14-4

SMILES : O=C(OCCCC)c(c(O)ccc1)c1

CHEM : Benzoic acid, 2-hydroxy-, butyl ester

MOL FOR: C11 H14 O3

MOL WT : 194.23

------------------------------ 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) = 4.08

Log Kow (Exper. database match) = 4.63

Exper. Ref: KORENMAN,YI & DANILOV,VN (1990)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 300.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00333 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.444 (Mean VP of Antoine & Grain methods)

MP (exp database): -5.9 deg C

BP (exp database): 271 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 19.78

log Kow used: 4.63 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 132.87 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.06E-005 atm-m3/mole (1.08E+000 Pa-m3/mole)

Group Method: 6.00E-009 atm-m3/mole (6.08E-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: 4.302E-005 atm-m3/mole (4.360E+000 Pa-m3/mole)

VP: 0.00333 mm Hg (source: MPBPVP)

WS: 19.8 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.63 (exp database)

Log Kaw used: -3.363 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.993

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0535

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2649 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1052 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7238

Biowin6 (MITI Non-Linear Model): 0.8377

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3876

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): 0.456 Pa (0.00342 mm Hg)

Log Koa (Koawin est ): 7.993

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.58E-006

Octanol/air (Koa) model: 2.42E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000238

Mackay model : 0.000526

Octanol/air (Koa) model: 0.00193

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.4808 E-12 cm3/molecule-sec

Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.291 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000382 (Junge-Pankow, Mackay avg)

0.00193 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 532.9 L/kg (MCI method)

Log Koc: 2.727 (MCI method)

Koc : 3867 L/kg (Kow method)

Log Koc: 3.587 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.722 (BCF = 527.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8558 days (HL = 0.1394 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.771 (BCF = 59)

Log BAF Arnot-Gobas method (upper trophic) = 1.771 (BAF = 59)

log Kow used: 4.63 (expkow database)

Volatilization from Water:

Henry LC: 1.06E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 78.4 hours (3.267 days)

Half-Life from Model Lake : 972.1 hours (40.51 days)

Removal In Wastewater Treatment:

Total removal: 62.77 percent

Total biodegradation: 0.57 percent

Total sludge adsorption: 62.00 percent

Total to Air: 0.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.31 16.6 1000

Water 27.2 208 1000

Soil 70.1 416 1000

Sediment 0.413 1.87e+003 0

Persistence Time: 282 hr

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