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CAS Num: 022874-79-9

SMILES : O=C(OCCCCCCCC)C=CC

CHEM : 2-Butenoic acid, octyl ester

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ 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) = 4.58

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

Boiling Pt (deg C): 253.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0231 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.07 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5.496

log Kow used: 4.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.8045 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 1.05E-003 atm-m3/mole (1.07E+002 Pa-m3/mole)

Group Method: 4.88E-004 atm-m3/mole (4.95E+001 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: 1.097E-003 atm-m3/mole (1.111E+002 Pa-m3/mole)

VP: 0.0231 mm Hg (source: MPBPVP)

WS: 5.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.58 (KowWin est)

Log Kaw used: -1.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.947

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9357

Biowin2 (Non-Linear Model) : 0.9978

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1995 (weeks )

Biowin4 (Primary Survey Model) : 4.0597 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8250

Biowin6 (MITI Non-Linear Model): 0.9129

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5659

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): 3.03 Pa (0.0227 mm Hg)

Log Koa (Koawin est ): 5.947

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

Mackay model : 9.91E-007

Octanol/air (Koa) model: 2.17E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.58E-005

Mackay model : 7.93E-005

Octanol/air (Koa) model: 1.74E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.0955 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 32.7555 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.918 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

5.75E-005 (Junge-Pankow, Mackay avg)

1.74E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 711 L/kg (MCI method)

Log Koc: 2.852 (MCI method)

Koc : 2471 L/kg (Kow method)

Log Koc: 3.393 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.340E-003 L/mol-sec

Kb Half-Life at pH 8: 6.576 years

Kb Half-Life at pH 7: 65.765 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.313 (BCF = 20.57 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5078 days (HL = 0.3106 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.106 (BCF = 127.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.106 (BAF = 127.8)

log Kow used: 4.58 (estimated)

Volatilization from Water:

Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.127 hours

Half-Life from Model Lake : 152.2 hours (6.341 days)

Removal In Wastewater Treatment:

Total removal: 64.44 percent

Total biodegradation: 0.51 percent

Total sludge adsorption: 56.98 percent

Total to Air: 6.95 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.21 7.25 1000

Water 19.1 360 1000

Soil 79.1 720 1000

Sediment 0.504 3.24e+003 0

Persistence Time: 385 hr

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