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CAS Num: 000118-60-5

SMILES : O=C(OCC(CCCC)CC)c(c(O)ccc1)c1

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

MOL FOR: C15 H22 O3

MOL WT : 250.34

------------------------------ 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) = 5.97

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

Boiling Pt (deg C): 344.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 108.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.13E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000951 (Modified Grain method)

BP (exp database): 189-190 @ 21 mm Hg deg C

Subcooled liquid VP: 4.75E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00633 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7171

log Kow used: 5.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0409 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

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

Bond Method : 3.30E-005 atm-m3/mole (3.35E+000 Pa-m3/mole)

Group Method: 2.87E-008 atm-m3/mole (2.91E-003 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: 3.275E-006 atm-m3/mole (3.319E-001 Pa-m3/mole)

VP: 7.13E-006 mm Hg (source: MPBPVP)

WS: 0.717 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.97 (KowWin est)

Log Kaw used: -2.870 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.840

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0268

Biowin2 (Non-Linear Model) : 0.9981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1409 (weeks )

Biowin4 (Primary Survey Model) : 4.0243 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6054

Biowin6 (MITI Non-Linear Model): 0.6900

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1942

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): 0.00633 Pa (4.75E-005 mm Hg)

Log Koa (Koawin est ): 8.840

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

Mackay model : 0.000474

Octanol/air (Koa) model: 0.00017

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0168

Mackay model : 0.0365

Octanol/air (Koa) model: 0.0134

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.8201 E-12 cm3/molecule-sec

Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.882 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0267 (Junge-Pankow, Mackay avg)

0.0134 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5417 L/kg (MCI method)

Log Koc: 3.734 (MCI method)

Koc : 2.131E+004 L/kg (Kow method)

Log Koc: 4.329 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec

Kb Half-Life at pH 8: 1.067 years

Kb Half-Life at pH 7: 10.671 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.605 (BCF = 4023 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4863 days (HL = 0.3264 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.067 (BCF = 116.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.069 (BAF = 117.3)

log Kow used: 5.97 (estimated)

Volatilization from Water:

Henry LC: 3.3E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 29.69 hours (1.237 days)

Half-Life from Model Lake : 456.5 hours (19.02 days)

Removal In Wastewater Treatment:

Total removal: 92.03 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.22 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.1 11.8 1000

Water 21.9 360 1000

Soil 73.5 720 1000

Sediment 3.47 3.24e+003 0

Persistence Time: 474 hr

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