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CAS Num: 002550-52-9
SMILES : O=C(CCCCCCCCCCCCCC1)C1
CHEM : Cyclohexadecanone
MOL FOR: C16 H30 O1
MOL WT : 238.42
------------------------------ 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) = 6.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 339.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000262 (Modified Grain method)
VP (Pa, 25 deg C) : 0.035 (Modified Grain method)
Subcooled liquid VP: 0.000468 mm Hg (25 deg C, Mod-Grain method)
: 0.0624 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1915
log Kow used: 6.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.564 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.69E-004 atm-m3/mole (8.81E+001 Pa-m3/mole)
Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 4.292E-004 atm-m3/mole (4.349E+001 Pa-m3/mole)
VP: 0.000262 mm Hg (source: MPBPVP)
WS: 0.192 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.04 (KowWin est)
Log Kaw used: -1.449 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6409
Biowin2 (Non-Linear Model) : 0.3037
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6498 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4815 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4165
Biowin6 (MITI Non-Linear Model): 0.5060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3560
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): 0.0624 Pa (0.000468 mm Hg)
Log Koa (Koawin est ): 7.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.81E-005
Octanol/air (Koa) model: 7.57E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00173
Mackay model : 0.00383
Octanol/air (Koa) model: 0.000605
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.2276 E-12 cm3/molecule-sec
Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.894 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00278 (Junge-Pankow, Mackay avg)
0.000605 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7022 L/kg (MCI method)
Log Koc: 3.846 (MCI method)
Koc : 2.895E+004 L/kg (Kow method)
Log Koc: 4.462 (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 = 3.650 (BCF = 4468 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9706 days (HL = 9.346 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.448 (BCF = 2808)
Log BAF Arnot-Gobas method (upper trophic) = 4.113 (BAF = 1.296e+004)
log Kow used: 6.04 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.802 hours
Half-Life from Model Lake : 171 hours (7.123 days)
Removal In Wastewater Treatment:
Total removal: 92.38 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.28 percent
Total to Air: 0.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.613 9.79 1000
Water 10.4 900 1000
Soil 85 1.8e+003 1000
Sediment 4 8.1e+003 0
Persistence Time: 990 hr