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CAS Number: 61886-66-6
SMILES : CCCCCCCCCCCCCCCCC#CCC
CHEM :
MOL FOR: C20 H38
MOL WT : 278.53
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 9.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.3E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0084 (Modified Grain method)
Subcooled liquid VP: 0.000401 mm Hg (25 deg C, Mod-Grain method)
: 0.0535 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.051e-005
log Kow used: 9.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.823e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E+000 atm-m3/mole (1.01E+005 Pa-m3/mole)
Group Method: 2.45E+000 atm-m3/mole (2.48E+005 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: 5.699E-001 atm-m3/mole (5.775E+004 Pa-m3/mole)
VP: 6.3E-005 mm Hg (source: MPBPVP)
WS: 4.05E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.45 (KowWin est)
Log Kaw used: 1.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.838
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7234
Biowin2 (Non-Linear Model) : 0.7104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8820 (weeks )
Biowin4 (Primary Survey Model) : 3.7150 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6750
Biowin6 (MITI Non-Linear Model): 0.8015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7750
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3584
BioHC Half-Life (days) : 22.8253
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0535 Pa (0.000401 mm Hg)
Log Koa (Koawin est ): 7.838
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.61E-005
Octanol/air (Koa) model: 1.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00202
Mackay model : 0.00447
Octanol/air (Koa) model: 0.00135
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.9358 E-12 cm3/molecule-sec
Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.623 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00325 (Junge-Pankow, Mackay avg)
0.00135 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.862E+005 L/kg (MCI method)
Log Koc: 5.768 (MCI method)
Koc : 1.589E+008 L/kg (Kow method)
Log Koc: 8.201 (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 v3.01):
Log BCF from regression-based method = 2.328 (BCF = 212.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5638 days (HL = 36.63 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.392 (BCF = 24.67)
Log BAF Arnot-Gobas method (upper trophic) = 4.352 (BAF = 2.251e+004)
log Kow used: 9.45 (estimated)
Volatilization from Water:
Henry LC: 2.45 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.703 hours
Half-Life from Model Lake : 158.5 hours (6.605 days)
Removal In Wastewater Treatment:
Total removal: 94.13 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.73 percent
Total to Air: 0.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 5.24 1000
Water 34.1 360 1000
Soil 60.7 720 1000
Sediment 4.14 3.24e+003 0
Persistence Time: 329 hr