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CAS Number: 3664-60-6

SMILES : O=C(C)CCCCC=C

CHEM : 7-OCTEN-2-ONE

MOL FOR: C8 H14 O1

MOL WT : 126.20

------------------------------ 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) = 2.08

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

Boiling Pt (deg C): 161.99 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.01 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 401 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1579

log Kow used: 2.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1242 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.52E-004 atm-m3/mole (1.54E+001 Pa-m3/mole)

Group Method: 7.05E-005 atm-m3/mole (7.15E+000 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: 3.165E-004 atm-m3/mole (3.207E+001 Pa-m3/mole)

VP: 3.01 mm Hg (source: MPBPVP)

WS: 1.58E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.08 (KowWin est)

Log Kaw used: -2.207 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.287

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) : 0.6711

Biowin6 (MITI Non-Linear Model): 0.8233

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2480

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): 367 Pa (2.75 mm Hg)

Log Koa (Koawin est ): 4.287

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

Mackay model : 8.18E-009

Octanol/air (Koa) model: 4.75E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.96E-007

Mackay model : 6.55E-007

Octanol/air (Koa) model: 3.8E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.3059 E-12 cm3/molecule-sec

Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.741 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):

4.75E-007 (Junge-Pankow, Mackay avg)

3.8E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 49.75 L/kg (MCI method)

Log Koc: 1.697 (MCI method)

Koc : 186.7 L/kg (Kow method)

Log Koc: 2.271 (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 v3.01):

Log BCF from regression-based method = 1.042 (BCF = 11.02 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7618 days (HL = 0.1731 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.030 (BCF = 10.73)

Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.73)

log Kow used: 2.08 (estimated)

Volatilization from Water:

Henry LC: 7.05E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 10.48 hours

Half-Life from Model Lake : 208.5 hours (8.687 days)

Removal In Wastewater Treatment:

Total removal: 5.82 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.17 percent

Total to Air: 3.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.942 5.64 1000

Water 30.1 360 1000

Soil 68.8 720 1000

Sediment 0.117 3.24e+003 0

Persistence Time: 358 hr

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