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CAS Num: 000607-90-9

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

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

MOL FOR: C10 H12 O3

MOL WT : 180.21

------------------------------ 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) = 3.59

Log Kow (Exper. database match) = 3.80

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

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

Boiling Pt (deg C): 285.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 71.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0041 (Modified Grain method)

VP (Pa, 25 deg C) : 0.547 (Modified Grain method)

MP (exp database): 97 deg C

BP (exp database): 239 deg C

Subcooled liquid VP: 0.0205 mm Hg (25 deg C, Mod-Grain method)

: 2.73 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 118.8

log Kow used: 3.80 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 424.53 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 8.01E-006 atm-m3/mole (8.12E-001 Pa-m3/mole)

Group Method: 4.25E-009 atm-m3/mole (4.31E-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: 8.183E-006 atm-m3/mole (8.292E-001 Pa-m3/mole)

VP: 0.0041 mm Hg (source: MPBPVP)

WS: 119 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.80 (exp database)

Log Kaw used: -3.485 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.285

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9517

Biowin2 (Non-Linear Model) : 0.9957

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9975 (weeks )

Biowin4 (Primary Survey Model) : 3.8564 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7161

Biowin6 (MITI Non-Linear Model): 0.8344

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6793

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): 2.73 Pa (0.0205 mm Hg)

Log Koa (Koawin est ): 7.285

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

Mackay model : 1.1E-006

Octanol/air (Koa) model: 4.73E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.96E-005

Mackay model : 8.78E-005

Octanol/air (Koa) model: 0.000378

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.0678 E-12 cm3/molecule-sec

Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.124 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.37E-005 (Junge-Pankow, Mackay avg)

0.000378 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 292.4 L/kg (MCI method)

Log Koc: 2.466 (MCI method)

Koc : 1344 L/kg (Kow method)

Log Koc: 3.128 (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 = 2.174 (BCF = 149.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1333 days (HL = 0.07357 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.484 (BCF = 30.46)

Log BAF Arnot-Gobas method (upper trophic) = 1.484 (BAF = 30.46)

log Kow used: 3.80 (expkow database)

Volatilization from Water:

Henry LC: 8.01E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 99.49 hours (4.146 days)

Half-Life from Model Lake : 1198 hours (49.91 days)

Removal In Wastewater Treatment:

Total removal: 22.15 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 21.54 percent

Total to Air: 0.35 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.55 18.2 1000

Water 25.3 360 1000

Soil 72.8 720 1000

Sediment 0.323 3.24e+003 0

Persistence Time: 457 hr

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