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CAS Num: 051447-08-6
SMILES : CCCCCC=CC=CC=C
CHEM : 1,3,5-Undecatriene, (E,Z)-
MOL FOR: C11 H18
MOL WT : 150.27
------------------------------ 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) = 5.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 196.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -35.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.608 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 81.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8331
log Kow used: 5.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5169 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-001 atm-m3/mole (4.85E+004 Pa-m3/mole)
Group Method: 1.44E-001 atm-m3/mole (1.46E+004 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: 1.443E-001 atm-m3/mole (1.462E+004 Pa-m3/mole)
VP: 0.608 mm Hg (source: MPBPVP)
WS: 0.833 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.18 (KowWin est)
Log Kaw used: 1.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.888
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7844
Biowin2 (Non-Linear Model) : 0.9381
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1654 (weeks )
Biowin4 (Primary Survey Model) : 3.9000 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5065
Biowin6 (MITI Non-Linear Model): 0.5311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0281
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6120
BioHC Half-Life (days) : 4.0928
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 74.4 Pa (0.558 mm Hg)
Log Koa (Koawin est ): 3.888
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.03E-008
Octanol/air (Koa) model: 1.9E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.46E-006
Mackay model : 3.23E-006
Octanol/air (Koa) model: 1.52E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.3460 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.865 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec
Half-Life = 0.211 Days (at 7E11 mol/cm3)
Half-Life = 5.056 Hrs
Fraction sorbed to airborne particulates (phi):
2.34E-006 (Junge-Pankow, Mackay avg)
1.52E-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 : 3.128E+004 L/kg (Kow method)
Log Koc: 4.495 (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 = 3.083 (BCF = 1210 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7366 days (HL = 5.453 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.269 (BCF = 1858)
Log BAF Arnot-Gobas method (upper trophic) = 3.348 (BAF = 2230)
log Kow used: 5.18 (estimated)
Volatilization from Water:
Henry LC: 0.144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.256 hours
Half-Life from Model Lake : 116.5 hours (4.854 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.78 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 53.49 percent
Total to Air: 45.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.41 1.29 1000
Water 60.7 360 1000
Soil 32.8 720 1000
Sediment 5.1 3.24e+003 0
Persistence Time: 102 hr