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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