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CAS Number: 33580-05-1
SMILES : CCC=CC=CC=C
CHEM : (3E,5Z)-octa-1,3,5-triene
MOL FOR: C8 H12
MOL WT : 108.18
------------------------------ 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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 132.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -70.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 11.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.48E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.01
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 132.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-001 atm-m3/mole (2.07E+004 Pa-m3/mole)
Group Method: 5.11E-002 atm-m3/mole (5.18E+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: 7.179E-002 atm-m3/mole (7.274E+003 Pa-m3/mole)
VP: 11.1 mm Hg (source: MPBPVP)
WS: 22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: 0.923 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.777
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8045
Biowin2 (Non-Linear Model) : 0.9650
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2584 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9607 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4834
Biowin6 (MITI Non-Linear Model): 0.5128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0499
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4128
BioHC Half-Life (days) : 2.5871
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.37E+003 Pa (10.3 mm Hg)
Log Koa (Koawin est ): 2.777
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-009
Octanol/air (Koa) model: 1.47E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-008
Mackay model : 1.75E-007
Octanol/air (Koa) model: 1.18E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.1563 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.890 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):
1.27E-007 (Junge-Pankow, Mackay avg)
1.18E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 436.8 L/kg (MCI method)
Log Koc: 2.640 (MCI method)
Koc : 1625 L/kg (Kow method)
Log Koc: 3.211 (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 = 2.111 (BCF = 129.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3192 days (HL = 2.085 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.520 (BCF = 331.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.521 (BAF = 331.8)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 0.0511 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.073 hours
Half-Life from Model Lake : 98.92 hours (4.122 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.57 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 10.54 percent
Total to Air: 84.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.1 1.32 1000
Water 72.6 208 1000
Soil 24.4 416 1000
Sediment 0.958 1.87e+003 0
Persistence Time: 67.4 hr