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CAS Num: 000112-32-3

SMILES : O=COCCCCCCCC

CHEM : Formic acid, octyl ester

MOL FOR: C9 H18 O2

MOL WT : 158.24

------------------------------ 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) = 3.26

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

Boiling Pt (deg C): 192.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -12.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.383 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 51.1 (Mean VP of Antoine & Grain methods)

MP (exp database): -39.1 deg C

BP (exp database): 198.8 deg C

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

Water Solubility at 25 deg C (mg/L): 113.8

log Kow used: 3.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 87.879 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.74E-003 atm-m3/mole (1.77E+002 Pa-m3/mole)

Group Method: 2.18E-003 atm-m3/mole (2.21E+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: 7.007E-004 atm-m3/mole (7.100E+001 Pa-m3/mole)

VP: 0.383 mm Hg (source: MPBPVP)

WS: 114 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.26 (KowWin est)

Log Kaw used: -1.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.408

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9548

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2880 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1175 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9314

Biowin6 (MITI Non-Linear Model): 0.9686

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7926

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): 46.7 Pa (0.35 mm Hg)

Log Koa (Koawin est ): 4.408

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

Mackay model : 6.43E-008

Octanol/air (Koa) model: 6.28E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.32E-006

Mackay model : 5.14E-006

Octanol/air (Koa) model: 5.02E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.2195 E-12 cm3/molecule-sec

Half-Life = 1.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.560 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.73E-006 (Junge-Pankow, Mackay avg)

5.02E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 133.4 L/kg (MCI method)

Log Koc: 2.125 (MCI method)

Koc : 459.9 L/kg (Kow method)

Log Koc: 2.663 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.604E+000 L/mol-sec

Kb Half-Life at pH 8: 1.431 days

Kb Half-Life at pH 7: 14.315 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.820 (BCF = 66.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2518 days (HL = 0.056 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.327 (BCF = 21.24)

Log BAF Arnot-Gobas method (upper trophic) = 1.327 (BAF = 21.24)

log Kow used: 3.26 (estimated)

Volatilization from Water:

Henry LC: 0.00218 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.621 hours

Half-Life from Model Lake : 123.2 hours (5.132 days)

Removal In Wastewater Treatment:

Total removal: 50.11 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 6.53 percent

Total to Air: 43.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 11.7 25.1 1000

Water 35.1 208 1000

Soil 53 416 1000

Sediment 0.21 1.87e+003 0

Persistence Time: 147 hr

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