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CAS Num: 006789-88-4

SMILES : O=C(OCCCCCC)c(cccc1)c1

CHEM : Benzoic acid, hexyl ester

MOL FOR: C13 H18 O2

MOL WT : 206.29

------------------------------ 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) = 4.28

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

Boiling Pt (deg C): 285.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00593 (Modified Grain method)

VP (Pa, 25 deg C) : 0.79 (Modified Grain method)

BP (exp database): 272 deg C

Subcooled liquid VP: 0.00852 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8.921

log Kow used: 4.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.93 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.43E-004 atm-m3/mole (1.45E+001 Pa-m3/mole)

Group Method: 9.74E-005 atm-m3/mole (9.87E+000 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: 1.804E-004 atm-m3/mole (1.828E+001 Pa-m3/mole)

VP: 0.00593 mm Hg (source: MPBPVP)

WS: 8.92 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.28 (KowWin est)

Log Kaw used: -2.233 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.513

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0600

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2039 (weeks )

Biowin4 (Primary Survey Model) : 4.0530 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7308

Biowin6 (MITI Non-Linear Model): 0.8562

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4816

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): 1.14 Pa (0.00852 mm Hg)

Log Koa (Koawin est ): 6.513

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

Mackay model : 2.64E-006

Octanol/air (Koa) model: 8E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.54E-005

Mackay model : 0.000211

Octanol/air (Koa) model: 6.4E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.0237 E-12 cm3/molecule-sec

Half-Life = 1.333 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.997 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000153 (Junge-Pankow, Mackay avg)

6.4E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1351 L/kg (MCI method)

Log Koc: 3.131 (MCI method)

Koc : 1686 L/kg (Kow method)

Log Koc: 3.227 (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 = 2.493 (BCF = 311.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8089 days (HL = 0.1553 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.810 (BCF = 64.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.810 (BAF = 64.56)

log Kow used: 4.28 (estimated)

Volatilization from Water:

Henry LC: 9.74E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 10.1 hours

Half-Life from Model Lake : 230.6 hours (9.609 days)

Removal In Wastewater Treatment:

Total removal: 46.12 percent

Total biodegradation: 0.42 percent

Total sludge adsorption: 43.09 percent

Total to Air: 2.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.8 32 1000

Water 20.8 360 1000

Soil 75.5 720 1000

Sediment 0.955 3.24e+003 0

Persistence Time: 450 hr

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