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CAS Number: 18435-54-6
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C
CHEM : hentriacont-1-ene
MOL FOR: C31 H62
MOL WT : 434.84
------------------------------ 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) = 15.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.99E-006 (Modified Grain method)
Subcooled liquid VP: 7.24E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.65E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.591e-011
log Kow used: 15.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3484e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.27E+002 atm-m3/mole (4.33E+007 Pa-m3/mole)
Group Method: 3.01E+003 atm-m3/mole (3.05E+008 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: 4.764E+002 atm-m3/mole (4.827E+007 Pa-m3/mole)
VP: 2.99E-008 mm Hg (source: MPBPVP)
WS: 3.59E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.43 (KowWin est)
Log Kaw used: 4.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.188
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6490
Biowin2 (Non-Linear Model) : 0.2104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5366 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4894 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8211
Biowin6 (MITI Non-Linear Model): 0.8912
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9459
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.2322
BioHC Half-Life (days) : 170.6858
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.65E-005 Pa (7.24E-007 mm Hg)
Log Koa (Koawin est ): 11.188
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0311
Octanol/air (Koa) model: 0.0378
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.529
Mackay model : 0.713
Octanol/air (Koa) model: 0.752
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.5042 E-12 cm3/molecule-sec
Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.959 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):
0.621 (Junge-Pankow, Mackay avg)
0.752 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.317E+008 L/kg (MCI method)
Log Koc: 8.635 (MCI method)
Koc : 2.462E+013 L/kg (Kow method)
Log Koc: 13.391 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.3429 days (HL = 2202 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = 0.339 (BAF = 2.185)
log Kow used: 15.43 (estimated)
Volatilization from Water:
Henry LC: 427 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.128 hours
Half-Life from Model Lake : 198.1 hours (8.253 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.223 3.35 1000
Water 22.4 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.0043 8.1e+003 0
Persistence Time: 849 hr