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CAS Num: 000502-72-7

SMILES : O=C(CCCCCCCCCCCCC1)C1

CHEM : Cyclopentadecanone

MOL FOR: C15 H28 O1

MOL WT : 224.39

------------------------------ 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) = 5.55

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

Boiling Pt (deg C): 326.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000418 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0557 (Modified Grain method)

MP (exp database): 63 deg C

BP (exp database): 120 @ 0.3 mm Hg deg C

Subcooled liquid VP: 0.000946 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.5989

log Kow used: 5.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 105.97 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.55E-004 atm-m3/mole (6.63E+001 Pa-m3/mole)

Group Method: 2.87E-004 atm-m3/mole (2.91E+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: 2.061E-004 atm-m3/mole (2.088E+001 Pa-m3/mole)

VP: 0.000418 mm Hg (source: MPBPVP)

WS: 0.599 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.55 (KowWin est)

Log Kaw used: -1.572 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.122

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6475

Biowin2 (Non-Linear Model) : 0.3474

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6808 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5018 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4385

Biowin6 (MITI Non-Linear Model): 0.5480

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2360

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.126 Pa (0.000946 mm Hg)

Log Koa (Koawin est ): 7.122

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

Mackay model : 2.38E-005

Octanol/air (Koa) model: 3.25E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000858

Mackay model : 0.0019

Octanol/air (Koa) model: 0.00026

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.8145 E-12 cm3/molecule-sec

Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.172 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00138 (Junge-Pankow, Mackay avg)

0.00026 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3853 L/kg (MCI method)

Log Koc: 3.586 (MCI method)

Koc : 1.551E+004 L/kg (Kow method)

Log Koc: 4.191 (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 = 3.326 (BCF = 2119 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7594 days (HL = 5.747 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.302 (BCF = 2005)

Log BAF Arnot-Gobas method (upper trophic) = 3.482 (BAF = 3032)

log Kow used: 5.55 (estimated)

Volatilization from Water:

Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.584 hours

Half-Life from Model Lake : 175.6 hours (7.317 days)

Removal In Wastewater Treatment:

Total removal: 89.05 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 87.59 percent

Total to Air: 0.72 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.649 10.3 1000

Water 11.2 900 1000

Soil 85.8 1.8e+003 1000

Sediment 2.43 8.1e+003 0

Persistence Time: 971 hr

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