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CAS Num: 002639-63-6

SMILES : O=C(OCCCCCC)CCC

CHEM : Butanoic acid, hexyl ester

MOL FOR: C10 H20 O2

MOL WT : 172.27

------------------------------ 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) = 3.81

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

Boiling Pt (deg C): 210.70 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.241 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 32.2 (Mean VP of Antoine & Grain methods)

MP (exp database): -63.5 deg C

BP (exp database): 208 deg C

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

Water Solubility at 25 deg C (mg/L): 33.39

log Kow used: 3.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45.656 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.27E-003 atm-m3/mole (1.29E+002 Pa-m3/mole)

Group Method: 1.25E-003 atm-m3/mole (1.27E+002 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: 1.636E-003 atm-m3/mole (1.658E+002 Pa-m3/mole)

VP: 0.241 mm Hg (source: MPBPVP)

WS: 33.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.81 (KowWin est)

Log Kaw used: -1.285 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.095

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9481

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2570 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0972 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8901

Biowin6 (MITI Non-Linear Model): 0.9545

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7130

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): 29.6 Pa (0.222 mm Hg)

Log Koa (Koawin est ): 5.095

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

Mackay model : 1.01E-007

Octanol/air (Koa) model: 3.05E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.66E-006

Mackay model : 8.11E-006

Octanol/air (Koa) model: 2.44E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.0656 E-12 cm3/molecule-sec

Half-Life = 1.180 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.158 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.88E-006 (Junge-Pankow, Mackay avg)

2.44E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 214.1 L/kg (MCI method)

Log Koc: 2.331 (MCI method)

Koc : 926.7 L/kg (Kow method)

Log Koc: 2.967 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec

Kb Half-Life at pH 8: 150.863 days

Kb Half-Life at pH 7: 4.130 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.181 (BCF = 151.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8745 days (HL = 0.1335 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.722 (BCF = 52.78)

Log BAF Arnot-Gobas method (upper trophic) = 1.722 (BAF = 52.78)

log Kow used: 3.81 (estimated)

Volatilization from Water:

Henry LC: 0.00125 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.954 hours

Half-Life from Model Lake : 131.4 hours (5.474 days)

Removal In Wastewater Treatment:

Total removal: 46.28 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 18.91 percent

Total to Air: 27.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.33 28.3 1000

Water 27.1 208 1000

Soil 64.3 416 1000

Sediment 0.22 1.87e+003 0

Persistence Time: 195 hr

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