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CAS Num: 007785-66-2

SMILES : O=C(OCCCC)C(=CC)C

CHEM : 2-Butenoic acid, 2-methyl-, butyl ester, (E)-

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ 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) = 3.16

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

Boiling Pt (deg C): 191.54 (Adapted Stein & Brown method)

Melting Pt (deg C): -30.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.549 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 73.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 142.2

log Kow used: 3.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 518.38 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Methacrylates

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

Bond Method : 5.31E-004 atm-m3/mole (5.38E+001 Pa-m3/mole)

Group Method: 7.73E-004 atm-m3/mole (7.84E+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: 7.936E-004 atm-m3/mole (8.042E+001 Pa-m3/mole)

VP: 0.549 mm Hg (source: MPBPVP)

WS: 142 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.16 (KowWin est)

Log Kaw used: -1.663 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.823

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9558

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1204 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7468

Biowin6 (MITI Non-Linear Model): 0.8626

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4559

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): 66.7 Pa (0.5 mm Hg)

Log Koa (Koawin est ): 4.823

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

Mackay model : 4.5E-008

Octanol/air (Koa) model: 1.63E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.63E-006

Mackay model : 3.6E-006

Octanol/air (Koa) model: 1.31E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 35.2543 E-12 cm3/molecule-sec

Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.641 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

2.61E-006 (Junge-Pankow, Mackay avg)

1.31E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 105.5 L/kg (MCI method)

Log Koc: 2.023 (MCI method)

Koc : 404.9 L/kg (Kow method)

Log Koc: 2.607 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec

Kb Half-Life at pH 8: 13.243 years

Kb Half-Life at pH 7: 132.432 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.753 (BCF = 56.57 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7859 days (HL = 0.1637 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.671 (BCF = 46.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.671 (BAF = 46.88)

log Kow used: 3.16 (estimated)

Volatilization from Water:

Henry LC: 0.000773 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.222 hours

Half-Life from Model Lake : 129 hours (5.377 days)

Removal In Wastewater Treatment:

Total removal: 29.65 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 6.25 percent

Total to Air: 23.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.13 2.46 1000

Water 31.9 208 1000

Soil 66.8 416 1000

Sediment 0.166 1.87e+003 0

Persistence Time: 173 hr

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