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CAS Number: 259854-70-1

SMILES : O=C1CC(C)CC=CCCCCCCCC1

CHEM : 3-methylcyclotetradec-5-en-1-one

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.26

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

Boiling Pt (deg C): 322.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00075 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0999 (Modified Grain method)

Subcooled liquid VP: 0.00112 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.083

log Kow used: 5.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 58.293 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.76E-004 atm-m3/mole (5.83E+001 Pa-m3/mole)

Group Method: 9.09E-005 atm-m3/mole (9.21E+000 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: 2.026E-004 atm-m3/mole (2.053E+001 Pa-m3/mole)

VP: 0.00075 mm Hg (source: MPBPVP)

WS: 1.08 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.26 (KowWin est)

Log Kaw used: -1.628 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.888

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6485

Biowin2 (Non-Linear Model) : 0.3539

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6853 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5047 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3908

Biowin6 (MITI Non-Linear Model): 0.3212

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9431

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): 0.149 Pa (0.00112 mm Hg)

Log Koa (Koawin est ): 6.888

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

Mackay model : 2.01E-005

Octanol/air (Koa) model: 1.9E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000725

Mackay model : 0.0016

Octanol/air (Koa) model: 0.000152

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 81.4400 E-12 cm3/molecule-sec

Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.576 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

0.00116 (Junge-Pankow, Mackay avg)

0.000152 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3392 L/kg (MCI method)

Log Koc: 3.530 (MCI method)

Koc : 1.072E+004 L/kg (Kow method)

Log Koc: 4.030 (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 = 3.136 (BCF = 1367 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7463 days (HL = 5.576 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.283 (BCF = 1920)

Log BAF Arnot-Gobas method (upper trophic) = 3.380 (BAF = 2401)

log Kow used: 5.26 (estimated)

Volatilization from Water:

Henry LC: 9.09E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 11.13 hours

Half-Life from Model Lake : 246.4 hours (10.27 days)

Removal In Wastewater Treatment:

Total removal: 84.55 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 83.35 percent

Total to Air: 0.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0578 0.957 1000

Water 13.5 900 1000

Soil 83.8 1.8e+003 1000

Sediment 2.61 8.1e+003 0

Persistence Time: 1.01e+003 hr

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