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CAS Num: 014595-54-1
SMILES : O=CCCC=CCCCCCCCCCC
CHEM : 4-Cyclopentadecen-1-one, (Z)-
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) = 6.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 305.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00126 (Modified Grain method)
VP (Pa, 25 deg C) : 0.168 (Modified Grain method)
Subcooled liquid VP: 0.00149 mm Hg (25 deg C, Mod-Grain method)
: 0.198 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2435
log Kow used: 6.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.56082 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.37E-003 atm-m3/mole (2.40E+002 Pa-m3/mole)
Group Method: 1.41E-003 atm-m3/mole (1.43E+002 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: 1.528E-003 atm-m3/mole (1.548E+002 Pa-m3/mole)
VP: 0.00126 mm Hg (source: MPBPVP)
WS: 0.243 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.00 (KowWin est)
Log Kaw used: -1.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.014
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0338
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0240 (weeks )
Biowin4 (Primary Survey Model) : 3.9897 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0123
Biowin6 (MITI Non-Linear Model): 0.9732
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7002
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.199 Pa (0.00149 mm Hg)
Log Koa (Koawin est ): 7.014
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-005
Octanol/air (Koa) model: 2.54E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000545
Mackay model : 0.00121
Octanol/air (Koa) model: 0.000203
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.0204 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 101.6204 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.263 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000876 (Junge-Pankow, Mackay avg)
0.000203 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1321 L/kg (MCI method)
Log Koc: 3.121 (MCI method)
Koc : 1.034E+004 L/kg (Kow method)
Log Koc: 4.015 (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 = 2.254 (BCF = 179.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7221 days (HL = 5.273 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.232 (BCF = 1704)
Log BAF Arnot-Gobas method (upper trophic) = 3.581 (BAF = 3814)
log Kow used: 6.00 (estimated)
Volatilization from Water:
Henry LC: 0.00141 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.151 hours
Half-Life from Model Lake : 149.1 hours (6.211 days)
Removal In Wastewater Treatment:
Total removal: 92.36 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.51 percent
Total to Air: 1.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.245 1.19 1000
Water 18.7 360 1000
Soil 80.2 720 1000
Sediment 0.806 3.24e+003 0
Persistence Time: 361 hr