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CAS Num: 004485-09-0

SMILES : O=C(CCCCC)CCC

CHEM : 4-Nonanone

MOL FOR: C9 H18 O1

MOL WT : 142.24

------------------------------ 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) = 2.71

Log Kow (Exper. database match) = 2.88

Exper. Ref: ABRAHAM,MH ET AL. (1994)

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

Boiling Pt (deg C): 184.65 (Adapted Stein & Brown method)

Melting Pt (deg C): -18.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.933 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 124 (Mean VP of Antoine & Grain methods)

MP (exp database): -3.8 deg C

BP (exp database): 187.5 deg C

VP (exp database): 5.52E-01 mm Hg (7.36E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 284.4

log Kow used: 2.88 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 363 mg/L (30 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 392.88 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.71E-004 atm-m3/mole (2.75E+001 Pa-m3/mole)

Group Method: 3.15E-004 atm-m3/mole (3.19E+001 Pa-m3/mole)

Exper Database: 2.85E-04 atm-m3/mole (2.89E+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: 6.140E-004 atm-m3/mole (6.221E+001 Pa-m3/mole)

VP: 0.933 mm Hg (source: MPBPVP)

WS: 284 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.88 (exp database)

Log Kaw used: -1.934 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.814

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7951

Biowin2 (Non-Linear Model) : 0.9153

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1607 (weeks )

Biowin4 (Primary Survey Model) : 3.8894 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7040

Biowin6 (MITI Non-Linear Model): 0.8663

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1233

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): 73.6 Pa (0.552 mm Hg)

Log Koa (Koawin est ): 4.814

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

Mackay model : 4.08E-008

Octanol/air (Koa) model: 1.6E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.47E-006

Mackay model : 3.26E-006

Octanol/air (Koa) model: 1.28E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.7427 E-12 cm3/molecule-sec

Half-Life = 0.839 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.073 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.37E-006 (Junge-Pankow, Mackay avg)

1.28E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 94.89 L/kg (MCI method)

Log Koc: 1.977 (MCI method)

Koc : 517.3 L/kg (Kow method)

Log Koc: 2.714 (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 = 1.567 (BCF = 36.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5273 days (HL = 0.297 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.681 (BCF = 47.92)

Log BAF Arnot-Gobas method (upper trophic) = 1.681 (BAF = 47.92)

log Kow used: 2.88 (expkow database)

Volatilization from Water:

Henry LC: 0.000285 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.667 hours

Half-Life from Model Lake : 140 hours (5.834 days)

Removal In Wastewater Treatment:

Total removal: 15.82 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.35 percent

Total to Air: 11.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.9 20.1 1000

Water 26.6 360 1000

Soil 69.4 720 1000

Sediment 0.15 3.24e+003 0

Persistence Time: 315 hr

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