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CAS Num: 056700-78-8
SMILES : C(C)=CC=CCCCC
CHEM : 2,4-NONADIENE, (E,E)-
MOL FOR: C9 H16
MOL WT : 124.23
------------------------------ 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) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 156.29 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.88 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 518 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.622
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.799 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.48E-001 atm-m3/mole (4.54E+004 Pa-m3/mole)
Group Method: 2.28E-001 atm-m3/mole (2.31E+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: 1.128E-001 atm-m3/mole (1.143E+004 Pa-m3/mole)
VP: 3.88 mm Hg (source: MPBPVP)
WS: 5.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: 1.263 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.067
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9053
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5213 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2066 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5164
Biowin6 (MITI Non-Linear Model): 0.5941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1746
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4687
BioHC Half-Life (days) : 2.9421
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 475 Pa (3.56 mm Hg)
Log Koa (Koawin est ): 3.067
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.32E-009
Octanol/air (Koa) model: 2.86E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.28E-007
Mackay model : 5.06E-007
Octanol/air (Koa) model: 2.29E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.0140 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.879 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.67E-007 (Junge-Pankow, Mackay avg)
2.29E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 796 L/kg (MCI method)
Log Koc: 2.901 (MCI method)
Koc : 5723 L/kg (Kow method)
Log Koc: 3.758 (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 = 2.525 (BCF = 334.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5020 days (HL = 3.177 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.917 (BCF = 826.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.922 (BAF = 835.3)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 0.228 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.14 hours
Half-Life from Model Lake : 105.9 hours (4.412 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.12 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 27.88 percent
Total to Air: 71.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.11 0.577 1000
Water 84.4 208 1000
Soil 12.7 416 1000
Sediment 1.73 1.87e+003 0
Persistence Time: 57.8 hr