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CAS Num: 000121-79-9

SMILES : O=C(OCCC)c(cc(O)c(O)c1O)c1

CHEM : Benzoic acid, 3,4,5-trihydroxy-, propyl ester

MOL FOR: C10 H12 O5

MOL WT : 212.20

------------------------------ 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) = 1.79

Log Kow (Exper. database match) = 1.80

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 363.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 145.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 5.43E-005 (Modified Grain method)

MP (exp database): 130 deg C

Subcooled liquid VP: 4.58E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000611 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4176

log Kow used: 1.80 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3500 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1805.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Phenols, Poly

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

Bond Method : 6.89E-017 atm-m3/mole (6.98E-012 Pa-m3/mole)

Group Method: 6.43E-017 atm-m3/mole (6.52E-012 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: 2.728E-011 atm-m3/mole (2.764E-006 Pa-m3/mole)

VP: 4.08E-007 mm Hg (source: MPBPVP)

WS: 4.18E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.80 (exp database)

Log Kaw used: -14.550 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.350

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1681

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0396 (weeks )

Biowin4 (Primary Survey Model) : 3.8896 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7329

Biowin6 (MITI Non-Linear Model): 0.8069

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0317

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): 0.000611 Pa (4.58E-006 mm Hg)

Log Koa (Koawin est ): 16.350

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

Mackay model : 0.00491

Octanol/air (Koa) model: 5.5E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.151

Mackay model : 0.282

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 92.2041 E-12 cm3/molecule-sec

Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.392 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.216 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 492.3 L/kg (MCI method)

Log Koc: 2.692 (MCI method)

Koc : 226.8 L/kg (Kow method)

Log Koc: 2.356 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.793E-002 L/mol-sec

Kb Half-Life at pH 8: 1.225 years

Kb Half-Life at pH 7: 12.246 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.855 (BCF = 7.155 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.3083 days (HL = 0.0004918 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.273 (BCF = 1.874)

Log BAF Arnot-Gobas method (upper trophic) = 0.273 (BAF = 1.874)

log Kow used: 1.80 (expkow database)

Volatilization from Water:

Henry LC: 6.43E-017 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.326E+013 hours (5.527E+011 days)

Half-Life from Model Lake : 1.447E+014 hours (6.029E+012 days)

Removal In Wastewater Treatment:

Total removal: 2.10 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.00 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 1.29e-009 2.78 1000

Water 16.7 360 1000

Soil 83 720 1000

Sediment 0.324 3.24e+003 0

Persistence Time: 776 hr

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