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CAS Number: 18787-64-9

SMILES : O=C(CCCCCCCCCCCCC)CC

CHEM : 3-Hexadecanone

MOL FOR: C16 H32 O1

MOL WT : 240.43

------------------------------ 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) = 6.15

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

Boiling Pt (deg C): 306.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00175 (Modified Grain method)

VP (Pa, 25 deg C) : 0.234 (Modified Grain method)

MP (exp database): 43 deg C

Subcooled liquid VP: 0.00255 mm Hg (25 deg C, Mod-Grain method)

: 0.34 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1497

log Kow used: 6.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.11563 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.97E-003 atm-m3/mole (2.00E+002 Pa-m3/mole)

Group Method: 3.54E-003 atm-m3/mole (3.58E+002 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: 3.698E-003 atm-m3/mole (3.747E+002 Pa-m3/mole)

VP: 0.00175 mm Hg (source: MPBPVP)

WS: 0.15 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.15 (KowWin est)

Log Kaw used: -1.094 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.244

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7483

Biowin2 (Non-Linear Model) : 0.7281

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9437 (weeks )

Biowin4 (Primary Survey Model) : 3.7477 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7578

Biowin6 (MITI Non-Linear Model): 0.8850

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3052

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): 0.34 Pa (0.00255 mm Hg)

Log Koa (Koawin est ): 7.244

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

Mackay model : 8.82E-006

Octanol/air (Koa) model: 4.31E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000319

Mackay model : 0.000705

Octanol/air (Koa) model: 0.000344

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.6065 E-12 cm3/molecule-sec

Half-Life = 0.519 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.229 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000512 (Junge-Pankow, Mackay avg)

0.000344 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6335 L/kg (MCI method)

Log Koc: 3.802 (MCI method)

Koc : 3.33E+004 L/kg (Kow method)

Log Koc: 4.522 (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 = 2.350 (BCF = 223.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3950 days (HL = 2.483 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.895 (BCF = 785.9)

Log BAF Arnot-Gobas method (upper trophic) = 3.049 (BAF = 1119)

log Kow used: 6.15 (estimated)

Volatilization from Water:

Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.839 hours

Half-Life from Model Lake : 150.1 hours (6.253 days)

Removal In Wastewater Treatment:

Total removal: 93.02 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 90.45 percent

Total to Air: 1.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.92 12.5 1000

Water 16.3 360 1000

Soil 78.8 720 1000

Sediment 2.93 3.24e+003 0

Persistence Time: 399 hr

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