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CAS Number: 146955-45-5
SMILES : O=C(CCCCC=CCCCCCC)C
CHEM : (Z)-tetradec-7-en-2-one
MOL FOR: C14 H26 O1
MOL WT : 210.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00882 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18 (Modified Grain method)
Subcooled liquid VP: 0.0092 mm Hg (25 deg C, Mod-Grain method)
: 1.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.283
log Kow used: 4.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6542 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.84E-004 atm-m3/mole (9.97E+001 Pa-m3/mole)
Group Method: 4.66E-004 atm-m3/mole (4.72E+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: 1.069E-003 atm-m3/mole (1.083E+002 Pa-m3/mole)
VP: 0.00882 mm Hg (source: MPBPVP)
WS: 2.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.95 (KowWin est)
Log Kaw used: -1.395 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7627
Biowin2 (Non-Linear Model) : 0.8041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0102 (weeks )
Biowin4 (Primary Survey Model) : 3.7911 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6620
Biowin6 (MITI Non-Linear Model): 0.7769
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0542
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): 1.23 Pa (0.0092 mm Hg)
Log Koa (Koawin est ): 6.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-006
Octanol/air (Koa) model: 5.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.83E-005
Mackay model : 0.000196
Octanol/air (Koa) model: 4.35E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.1099 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 78.7099 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.631 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):
0.000142 (Junge-Pankow, Mackay avg)
4.35E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1822 L/kg (MCI method)
Log Koc: 3.261 (MCI method)
Koc : 7223 L/kg (Kow method)
Log Koc: 3.859 (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 v3.01):
Log BCF from regression-based method = 1.560 (BCF = 36.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2051 days (HL = 1.604 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.790 (BCF = 616.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.795 (BAF = 624)
log Kow used: 4.95 (estimated)
Volatilization from Water:
Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.302 hours
Half-Life from Model Lake : 157.6 hours (6.568 days)
Removal In Wastewater Treatment:
Total removal: 77.68 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 73.37 percent
Total to Air: 3.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.216 1.33 1000
Water 18 360 1000
Soil 80.7 720 1000
Sediment 1.08 3.24e+003 0
Persistence Time: 408 hr