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CAS Number: 81717-82-0
SMILES : CCC=CCC=CC=CC=C
CHEM : (3E,5Z,8Z)-undeca-1,3,5,8-tetraene
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) = 4.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 202.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -35.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.454 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 60.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.297
log Kow used: 4.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8585 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.21E-001 atm-m3/mole (4.27E+004 Pa-m3/mole)
Group Method: 3.79E-002 atm-m3/mole (3.84E+003 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: 6.828E-002 atm-m3/mole (6.919E+003 Pa-m3/mole)
VP: 0.454 mm Hg (source: MPBPVP)
WS: 1.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.96 (KowWin est)
Log Kaw used: 1.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.724
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) : 0.4260
Biowin6 (MITI Non-Linear Model): 0.3500
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1709
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4659
BioHC Half-Life (days) : 2.9238
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 55.7 Pa (0.418 mm Hg)
Log Koa (Koawin est ): 3.724
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.38E-008
Octanol/air (Koa) model: 1.3E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.94E-006
Mackay model : 4.31E-006
Octanol/air (Koa) model: 1.04E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.4903 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 209.0903 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.637 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.614 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.439999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.439999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.492 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.081 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.13E-006 (Junge-Pankow, Mackay avg)
1.04E-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 : 2.016E+004 L/kg (Kow method)
Log Koc: 4.304 (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 = 2.941 (BCF = 873 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8251 days (HL = 6.684 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.308 (BCF = 2033)
Log BAF Arnot-Gobas method (upper trophic) = 3.378 (BAF = 2390)
log Kow used: 4.96 (estimated)
Volatilization from Water:
Henry LC: 0.0379 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.261 hours
Half-Life from Model Lake : 115.9 hours (4.827 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.06 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 51.72 percent
Total to Air: 44.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.427 0.687 1000
Water 37.1 360 1000
Soil 59.3 720 1000
Sediment 3.13 3.24e+003 0
Persistence Time: 166 hr