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CAS Number: 166432-52-6
SMILES : CCCCCC#CC=CC=C
CHEM : (3E)-undeca-1,3-dien-5-yne
MOL FOR: C11 H16
MOL WT : 148.25
------------------------------ 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) = 4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 204.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.41 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 54.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.274
log Kow used: 4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4911 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.07E-002 atm-m3/mole (5.14E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.517E-002 atm-m3/mole (3.564E+003 Pa-m3/mole)
VP: 0.41 mm Hg (source: MPBPVP)
WS: 2.27 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (KowWin est)
Log Kaw used: 0.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.363
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7854
Biowin2 (Non-Linear Model) : 0.9398
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1699 (weeks )
Biowin4 (Primary Survey Model) : 3.9029 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5001
Biowin6 (MITI Non-Linear Model): 0.5314
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1751
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6253
BioHC Half-Life (days) : 4.2198
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 50.4 Pa (0.378 mm Hg)
Log Koa (Koawin est ): 4.363
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.95E-008
Octanol/air (Koa) model: 5.66E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.15E-006
Mackay model : 4.76E-006
Octanol/air (Koa) model: 4.53E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 164.7410 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.779 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.813000 E-17 cm3/molecule-sec
Half-Life = 1.410 Days (at 7E11 mol/cm3)
Half-Life = 33.830 Hrs
Fraction sorbed to airborne particulates (phi):
3.46E-006 (Junge-Pankow, Mackay avg)
4.53E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2644 L/kg (MCI method)
Log Koc: 3.422 (MCI method)
Koc : 1.152E+004 L/kg (Kow method)
Log Koc: 4.061 (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 = 2.753 (BCF = 565.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3903 days (HL = 2.457 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.924 (BCF = 839.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.930 (BAF = 851.5)
log Kow used: 4.68 (estimated)
Volatilization from Water:
Henry LC: 0.0507 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.257 hours
Half-Life from Model Lake : 115.8 hours (4.825 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.71 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 41.62 percent
Total to Air: 54.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 1.49 1000
Water 41.6 360 1000
Soil 53.8 720 1000
Sediment 3.51 3.24e+003 0
Persistence Time: 148 hr