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CAS Number: 27400-79-9
SMILES : CCCCCCCCCCCCCCCCCCCC=C
CHEM : henicos-1-ene
MOL FOR: C21 H42
MOL WT : 294.57
------------------------------ 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) = 10.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000165 (Modified Grain method)
VP (Pa, 25 deg C) : 0.022 (Modified Grain method)
Subcooled liquid VP: 0.000354 mm Hg (25 deg C, Mod-Grain method)
: 0.0472 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.993e-006
log Kow used: 10.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0836e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.51E+001 atm-m3/mole (2.55E+006 Pa-m3/mole)
Group Method: 9.52E+001 atm-m3/mole (9.64E+006 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: 1.602E+001 atm-m3/mole (1.623E+006 Pa-m3/mole)
VP: 0.000165 mm Hg (source: MPBPVP)
WS: 3.99E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.52 (KowWin est)
Log Kaw used: 3.011 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.509
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7157
Biowin2 (Non-Linear Model) : 0.6614
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8466 (weeks )
Biowin4 (Primary Survey Model) : 3.6918 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7443
Biowin6 (MITI Non-Linear Model): 0.8650
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6860
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5682
BioHC Half-Life (days) : 36.9987
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0472 Pa (0.000354 mm Hg)
Log Koa (Koawin est ): 7.509
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E-005
Octanol/air (Koa) model: 7.93E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00229
Mackay model : 0.00506
Octanol/air (Koa) model: 0.000634
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.3737 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.498 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00367 (Junge-Pankow, Mackay avg)
0.000634 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.068E+006 L/kg (MCI method)
Log Koc: 6.029 (MCI method)
Koc : 1.349E+009 L/kg (Kow method)
Log Koc: 9.130 (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 = 1.804 (BCF = 63.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9514 days (HL = 89.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.729 (BCF = 5.353)
Log BAF Arnot-Gobas method (upper trophic) = 3.984 (BAF = 9633)
log Kow used: 10.52 (estimated)
Volatilization from Water:
Henry LC: 25.1 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.751 hours
Half-Life from Model Lake : 163 hours (6.792 days)
Removal In Wastewater Treatment:
Total removal: 94.12 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.79 percent
Total to Air: 0.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 4.1 1000
Water 60.8 360 1000
Soil 36.2 720 1000
Sediment 1.16 3.24e+003 0
Persistence Time: 187 hr