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CAS Num: 002050-08-0

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

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

MOL FOR: C12 H16 O3

MOL WT : 208.26

------------------------------ 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) = 4.57

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

Boiling Pt (deg C): 314.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000842 (Modified Grain method)

VP (Pa, 25 deg C) : 0.112 (Modified Grain method)

BP (exp database): 270 deg C

Subcooled liquid VP: 0.00362 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 18.94

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 41.372 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 1.41E-005 atm-m3/mole (1.43E+000 Pa-m3/mole)

Group Method: 8.48E-009 atm-m3/mole (8.59E-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: 1.218E-005 atm-m3/mole (1.234E+000 Pa-m3/mole)

VP: 0.000842 mm Hg (source: MPBPVP)

WS: 18.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.57 (KowWin est)

Log Kaw used: -3.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.809

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0468

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2339 (weeks )

Biowin4 (Primary Survey Model) : 4.0850 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7315

Biowin6 (MITI Non-Linear Model): 0.8410

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4136

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): 0.483 Pa (0.00362 mm Hg)

Log Koa (Koawin est ): 7.809

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

Mackay model : 6.22E-006

Octanol/air (Koa) model: 1.58E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000224

Mackay model : 0.000497

Octanol/air (Koa) model: 0.00126

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.8939 E-12 cm3/molecule-sec

Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.598 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000361 (Junge-Pankow, Mackay avg)

0.00126 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 971.3 L/kg (MCI method)

Log Koc: 2.987 (MCI method)

Koc : 3582 L/kg (Kow method)

Log Koc: 3.554 (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 = 2.681 (BCF = 479.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8867 days (HL = 0.1298 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.741 (BCF = 55.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.741 (BAF = 55.02)

log Kow used: 4.57 (estimated)

Volatilization from Water:

Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 61.4 hours (2.558 days)

Half-Life from Model Lake : 790.8 hours (32.95 days)

Removal In Wastewater Treatment:

Total removal: 59.84 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 59.00 percent

Total to Air: 0.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.34 15.2 1000

Water 23.9 360 1000

Soil 73.9 720 1000

Sediment 0.823 3.24e+003 0

Persistence Time: 463 hr

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