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CAS Number: 60437-21-0
SMILES : CC(=O)CCCCCCCCCC=C
CHEM : tridec-12-en-2-one
MOL FOR: C13 H24 O1
MOL WT : 196.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0285 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.065
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9899 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.28E-004 atm-m3/mole (6.36E+001 Pa-m3/mole)
Group Method: 3.97E-004 atm-m3/mole (4.02E+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: 1.214E-003 atm-m3/mole (1.230E+002 Pa-m3/mole)
VP: 0.0285 mm Hg (source: MPBPVP)
WS: 6.07 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: -1.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.130
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6609
Biowin2 (Non-Linear Model) : 0.4422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7428 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7095
Biowin6 (MITI Non-Linear Model): 0.8404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3780
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): 3.79 Pa (0.0284 mm Hg)
Log Koa (Koawin est ): 6.130
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-007
Octanol/air (Koa) model: 3.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.86E-005
Mackay model : 6.34E-005
Octanol/air (Koa) model: 2.65E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.3711 E-12 cm3/molecule-sec
Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.102 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
4.6E-005 (Junge-Pankow, Mackay avg)
2.65E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1000 L/kg (MCI method)
Log Koc: 3.000 (MCI method)
Koc : 4285 L/kg (Kow method)
Log Koc: 3.632 (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 = 1.288 (BCF = 19.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0661 days (HL = 0.8589 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.517 (BCF = 328.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.517 (BAF = 329.1)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.496 hours
Half-Life from Model Lake : 155.6 hours (6.485 days)
Removal In Wastewater Treatment:
Total removal: 62.05 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 55.33 percent
Total to Air: 6.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.428 4.88 1000
Water 12.4 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.687 8.1e+003 0
Persistence Time: 831 hr