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CAS Num: 001635-02-5

SMILES : CCC(C)=C(C)C(=O)C

CHEM :

MOL FOR: C8 H14 O1

MOL WT : 126.20

------------------------------ 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) = 2.41

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

Boiling Pt (deg C): 158.46 (Adapted Stein & Brown method)

Melting Pt (deg C): -48.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.6 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 479 (Mean VP of Antoine & Grain methods)

BP (exp database): 158 deg C

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

Water Solubility at 25 deg C (mg/L): 837.9

log Kow used: 2.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 811.55 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.34E-004 atm-m3/mole (1.35E+001 Pa-m3/mole)

Group Method: 2.13E-004 atm-m3/mole (2.16E+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: 7.134E-004 atm-m3/mole (7.229E+001 Pa-m3/mole)

VP: 3.6 mm Hg (source: MPBPVP)

WS: 838 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.41 (KowWin est)

Log Kaw used: -2.261 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.671

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6943

Biowin2 (Non-Linear Model) : 0.6821

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8978 (weeks )

Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5055

Biowin6 (MITI Non-Linear Model): 0.5555

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1519

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): 439 Pa (3.29 mm Hg)

Log Koa (Koawin est ): 4.671

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

Mackay model : 6.84E-009

Octanol/air (Koa) model: 1.15E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.47E-007

Mackay model : 5.47E-007

Octanol/air (Koa) model: 9.21E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 100.4753 E-12 cm3/molecule-sec

Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.277 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 129.760300 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 12.718 Min

Fraction sorbed to airborne particulates (phi):

3.97E-007 (Junge-Pankow, Mackay avg)

9.21E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 40.15 L/kg (MCI method)

Log Koc: 1.604 (MCI method)

Koc : 284.3 L/kg (Kow method)

Log Koc: 2.454 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.255 (BCF = 17.98 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2965 days (HL = 0.5052 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.382 (BCF = 24.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.382 (BAF = 24.08)

log Kow used: 2.41 (estimated)

Volatilization from Water:

Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.234 hours

Half-Life from Model Lake : 140.4 hours (5.85 days)

Removal In Wastewater Treatment:

Total removal: 11.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.58 percent

Total to Air: 9.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0597 0.196 1000

Water 33.7 360 1000

Soil 66.1 720 1000

Sediment 0.118 3.24e+003 0

Persistence Time: 267 hr

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