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CAS Num: 068555-60-2

SMILES : O=C(OCCC(C)C)C#CCCCCC

CHEM : 2-Octynoic acid, 3-methylbutyl ester

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 4.50

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

Boiling Pt (deg C): 266.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00521 (Modified Grain method)

VP (Pa, 25 deg C) : 0.695 (Modified Grain method)

Subcooled liquid VP: 0.0111 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5.609

log Kow used: 4.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.3712 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.14E-004 atm-m3/mole (3.18E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.571E-004 atm-m3/mole (2.605E+001 Pa-m3/mole)

VP: 0.00521 mm Hg (source: MPBPVP)

WS: 5.61 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.50 (KowWin est)

Log Kaw used: -1.892 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.392

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9300

Biowin2 (Non-Linear Model) : 0.9974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1729 (weeks )

Biowin4 (Primary Survey Model) : 4.0423 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6772

Biowin6 (MITI Non-Linear Model): 0.8078

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4416

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): 1.48 Pa (0.0111 mm Hg)

Log Koa (Koawin est ): 6.392

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

Mackay model : 2.03E-006

Octanol/air (Koa) model: 6.05E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.32E-005

Mackay model : 0.000162

Octanol/air (Koa) model: 4.84E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.7129 E-12 cm3/molecule-sec

Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.197 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec

Half-Life = 382.000 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.000118 (Junge-Pankow, Mackay avg)

4.84E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1090 L/kg (MCI method)

Log Koc: 3.037 (MCI method)

Koc : 2231 L/kg (Kow method)

Log Koc: 3.349 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.041E-001 L/mol-sec

Kb Half-Life at pH 8: 19.851 days

Kb Half-Life at pH 7: 198.510 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.633 (BCF = 429.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7320 days (HL = 0.1853 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.889 (BCF = 77.45)

Log BAF Arnot-Gobas method (upper trophic) = 1.889 (BAF = 77.45)

log Kow used: 4.50 (estimated)

Volatilization from Water:

Henry LC: 0.000314 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.184 hours

Half-Life from Model Lake : 167.2 hours (6.969 days)

Removal In Wastewater Treatment:

Total removal: 59.55 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 53.64 percent

Total to Air: 5.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.67 12.4 1000

Water 18.8 360 1000

Soil 78.8 720 1000

Sediment 0.716 3.24e+003 0

Persistence Time: 414 hr

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