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CAS Num: 000542-46-1

SMILES : O=C(CCCCCCCC=CCCCCCC1)C1

CHEM : 9-Cycloheptadecen-1-one, (Z)-

MOL FOR: C17 H30 O1

MOL WT : 250.43

------------------------------ 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) = 6.31

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

Boiling Pt (deg C): 354.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000339 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0452 (Modified Grain method)

MP (exp database): 32.5 deg C

BP (exp database): 343 deg C

Subcooled liquid VP: 0.000396 mm Hg (25 deg C, Mod-Grain method)

: 0.0528 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.09556

log Kow used: 6.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22.063 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.01E-003 atm-m3/mole (1.03E+002 Pa-m3/mole)

Group Method: 1.51E-004 atm-m3/mole (1.53E+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: 1.169E-003 atm-m3/mole (1.184E+002 Pa-m3/mole)

VP: 0.000339 mm Hg (source: MPBPVP)

WS: 0.0956 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.31 (KowWin est)

Log Kaw used: -1.384 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.694

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6352

Biowin2 (Non-Linear Model) : 0.2689

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6233 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4642 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3734

Biowin6 (MITI Non-Linear Model): 0.3771

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3830

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): 0.0528 Pa (0.000396 mm Hg)

Log Koa (Koawin est ): 7.694

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

Mackay model : 5.68E-005

Octanol/air (Koa) model: 1.21E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00205

Mackay model : 0.00452

Octanol/air (Koa) model: 0.00097

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 80.6861 E-12 cm3/molecule-sec

Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.591 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):

0.00329 (Junge-Pankow, Mackay avg)

0.00097 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.28E+004 L/kg (MCI method)

Log Koc: 4.107 (MCI method)

Koc : 4.083E+004 L/kg (Kow method)

Log Koc: 4.611 (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 = 3.832 (BCF = 6797 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1261 days (HL = 13.37 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.521 (BCF = 3321)

Log BAF Arnot-Gobas method (upper trophic) = 4.632 (BAF = 4.288e+004)

log Kow used: 6.31 (estimated)

Volatilization from Water:

Henry LC: 0.000151 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.751 hours

Half-Life from Model Lake : 217.2 hours (9.052 days)

Removal In Wastewater Treatment:

Total removal: 93.12 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.27 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0564 0.96 1000

Water 11.6 900 1000

Soil 80.5 1.8e+003 1000

Sediment 7.84 8.1e+003 0

Persistence Time: 1.07e+003 hr

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