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CAS Num: 000821-55-6

SMILES : O=C(CCCCCCC)C

CHEM : 2-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) = 3.14

Exper. Ref: HANSCH,C ET AL. (1995)

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): 0.647 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 86.2 (Mean VP of Antoine & Grain methods)

MP (exp database): -7.5 deg C

BP (exp database): 195.3 deg C

VP (exp database): 6.24E-01 mm Hg (8.32E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 170.6

log Kow used: 3.14 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 371 mg/L (25 deg C)

Exper. Ref: WASIK,SP ET AL. (1981)

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: 3.67E-04 atm-m3/mole (3.72E+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: 7.098E-004 atm-m3/mole (7.192E+001 Pa-m3/mole)

VP: 0.647 mm Hg (source: MPBPVP)

WS: 171 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.14 (exp database)

Log Kaw used: -1.824 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.964

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): 83.2 Pa (0.624 mm Hg)

Log Koa (Koawin est ): 4.964

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

Mackay model : 3.61E-008

Octanol/air (Koa) model: 2.26E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.3E-006

Mackay model : 2.88E-006

Octanol/air (Koa) model: 1.81E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.9993 E-12 cm3/molecule-sec

Half-Life = 0.972 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.669 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.09E-006 (Junge-Pankow, Mackay avg)

1.81E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 90.66 L/kg (MCI method)

Log Koc: 1.957 (MCI method)

Koc : 720.3 L/kg (Kow method)

Log Koc: 2.858 (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 = 1.739 (BCF = 54.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4474 days (HL = 0.357 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.865 (BCF = 73.22)

Log BAF Arnot-Gobas method (upper trophic) = 1.865 (BAF = 73.22)

log Kow used: 3.14 (expkow database)

Volatilization from Water:

Henry LC: 0.000367 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.12 hours

Half-Life from Model Lake : 134 hours (5.585 days)

Removal In Wastewater Treatment:

Total removal: 20.03 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 6.41 percent

Total to Air: 13.50 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.58 21 1000

Water 27.5 360 1000

Soil 67.7 720 1000

Sediment 0.151 3.24e+003 0

Persistence Time: 292 hr

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