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CAS Number: 1617-19-2

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

CHEM :

MOL FOR: C7 H12 O2

MOL WT : 128.17

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.26

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

Boiling Pt (deg C): 140.63 (Adapted Stein & Brown method)

Melting Pt (deg C): -54.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.18 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 824 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1104

log Kow used: 2.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2358.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.79E-004 atm-m3/mole (4.85E+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: 9.440E-004 atm-m3/mole (9.566E+001 Pa-m3/mole)

VP: 6.18 mm Hg (source: MPBPVP)

WS: 1.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (KowWin est)

Log Kaw used: -1.708 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.968

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8607

Biowin2 (Non-Linear Model) : 0.9949

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0561 (weeks )

Biowin4 (Primary Survey Model) : 3.8918 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7866

Biowin6 (MITI Non-Linear Model): 0.9026

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7537

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): 757 Pa (5.68 mm Hg)

Log Koa (Koawin est ): 3.968

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

Mackay model : 3.96E-009

Octanol/air (Koa) model: 2.28E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.43E-007

Mackay model : 3.17E-007

Octanol/air (Koa) model: 1.82E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.4872 E-12 cm3/molecule-sec

Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.400 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

2.3E-007 (Junge-Pankow, Mackay avg)

1.82E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 29.75 L/kg (MCI method)

Log Koc: 1.473 (MCI method)

Koc : 128.7 L/kg (Kow method)

Log Koc: 2.110 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.967E-001 L/mol-sec

Kb Half-Life at pH 8: 40.783 days

Kb Half-Life at pH 7: 1.117 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.156 (BCF = 14.33 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1962 days (HL = 0.06365 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.004 (BCF = 10.09)

Log BAF Arnot-Gobas method (upper trophic) = 1.004 (BAF = 10.09)

log Kow used: 2.26 (estimated)

Volatilization from Water:

Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.539 hours

Half-Life from Model Lake : 122.6 hours (5.109 days)

Removal In Wastewater Treatment:

Total removal: 19.60 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 2.15 percent

Total to Air: 17.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.93 3.97 1000

Water 41.9 360 1000

Soil 56 720 1000

Sediment 0.129 3.24e+003 0

Persistence Time: 187 hr

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