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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