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CAS Num: 000106-68-3

SMILES : O=C(CCCCC)CC

CHEM : 3-Octanone

MOL FOR: C8 H16 O1

MOL WT : 128.22

------------------------------ 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) = 2.22

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

Boiling Pt (deg C): 163.60 (Adapted Stein & Brown method)

Melting Pt (deg C): -30.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.34 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 312 (Mean VP of Antoine & Grain methods)

BP (exp database): 167.5 deg C

VP (exp database): 2.00E+00 mm Hg (2.67E+002 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 1186

log Kow used: 2.22 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2600 mg/L (20 deg C)

Exper. Ref: LANDE,SS ET AL. (1976)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1219.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.04E-004 atm-m3/mole (2.07E+001 Pa-m3/mole)

Group Method: 2.23E-004 atm-m3/mole (2.26E+001 Pa-m3/mole)

Exper Database: 1.30E-04 atm-m3/mole (1.32E+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: 3.329E-004 atm-m3/mole (3.373E+001 Pa-m3/mole)

VP: 2.34 mm Hg (source: MPBPVP)

WS: 1.19E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.22 (KowWin est)

Log Kaw used: -2.275 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.495

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8018

Biowin2 (Non-Linear Model) : 0.9295

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1917 (weeks )

Biowin4 (Primary Survey Model) : 3.9096 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6963

Biowin6 (MITI Non-Linear Model): 0.8634

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0973

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): 267 Pa (2 mm Hg)

Log Koa (Koawin est ): 4.495

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

Mackay model : 1.12E-008

Octanol/air (Koa) model: 7.67E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.06E-007

Mackay model : 9E-007

Octanol/air (Koa) model: 6.14E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.3021 E-12 cm3/molecule-sec

Half-Life = 1.150 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.798 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.53E-007 (Junge-Pankow, Mackay avg)

6.14E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.07 L/kg (MCI method)

Log Koc: 1.717 (MCI method)

Koc : 223.2 L/kg (Kow method)

Log Koc: 2.349 (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 = 1.132 (BCF = 13.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7182 days (HL = 0.1913 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.148 (BCF = 14.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.148 (BAF = 14.08)

log Kow used: 2.22 (estimated)

Volatilization from Water:

Henry LC: 0.00013 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 6.255 hours

Half-Life from Model Lake : 163.2 hours (6.799 days)

Removal In Wastewater Treatment:

Total removal: 8.49 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.30 percent

Total to Air: 6.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.21 27.6 1000

Water 29.3 360 1000

Soil 66.3 720 1000

Sediment 0.117 3.24e+003 0

Persistence Time: 336 hr

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