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CAS Number: 460-01-5
SMILES : CC(=C)C=CC=C(C)C=C
CHEM : (3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 162.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -65.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 385 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.681
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.827 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.05E-001 atm-m3/mole (3.09E+004 Pa-m3/mole)
Group Method: 1.02E-002 atm-m3/mole (1.03E+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: 1.904E-001 atm-m3/mole (1.929E+004 Pa-m3/mole)
VP: 2.89 mm Hg (source: MPBPVP)
WS: 2.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: 1.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6836
Biowin2 (Non-Linear Model) : 0.7508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9026 (weeks )
Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3632
Biowin6 (MITI Non-Linear Model): 0.2531
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0888
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.2429
BioHC Half-Life (days) : 1.7494
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 352 Pa (2.64 mm Hg)
Log Koa (Koawin est ): 3.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.52E-009
Octanol/air (Koa) model: 8.99E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.08E-007
Mackay model : 6.82E-007
Octanol/air (Koa) model: 7.2E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 241.6720 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.531 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.530000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.612 Hrs
Fraction sorbed to airborne particulates (phi):
4.95E-007 (Junge-Pankow, Mackay avg)
7.2E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1074 L/kg (MCI method)
Log Koc: 3.031 (MCI method)
Koc : 1.107E+004 L/kg (Kow method)
Log Koc: 4.044 (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 = 2.743 (BCF = 553.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8326 days (HL = 6.801 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.234 (BCF = 1712)
Log BAF Arnot-Gobas method (upper trophic) = 3.271 (BAF = 1868)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 0.0102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.249 hours
Half-Life from Model Lake : 110.8 hours (4.615 days)
Removal In Wastewater Treatment:
Total removal: 88.04 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 46.88 percent
Total to Air: 40.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.382 0.755 1000
Water 31.9 360 1000
Soil 66.5 720 1000
Sediment 1.2 3.24e+003 0
Persistence Time: 195 hr