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CAS Number: 68629-07-2
SMILES : CC(CCCC(C=CCC(CCCCC(CCCC(CCCC(C)C)C)C)C)C)C
CHEM : Tetracosene, 2,6,10,15,19,23-hexamethyl-
MOL FOR: C30 H60
MOL WT : 420.81
------------------------------ 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) = 14.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.83E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000511 (Modified Grain method)
Subcooled liquid VP: 1.04E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.208e-010
log Kow used: 14.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2081e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.80E+002 atm-m3/mole (3.85E+007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.611E+003 atm-m3/mole (6.698E+008 Pa-m3/mole)
VP: 3.83E-006 mm Hg (source: MPBPVP)
WS: 3.21E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.42 (KowWin est)
Log Kaw used: 4.191 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5472
Biowin2 (Non-Linear Model) : 0.0489
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2692 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2406 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1363
Biowin6 (MITI Non-Linear Model): 0.0181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5788
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.3770
BioHC Half-Life (days) : 238.2092
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00139 Pa (1.04E-005 mm Hg)
Log Koa (Koawin est ): 10.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00216
Octanol/air (Koa) model: 0.00416
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0725
Mackay model : 0.148
Octanol/air (Koa) model: 0.25
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.2204 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 100.8204 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.377 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.11 (Junge-Pankow, Mackay avg)
0.25 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.007E+008 L/kg (MCI method)
Log Koc: 8.003 (MCI method)
Koc : 3.271E+012 L/kg (Kow method)
Log Koc: 12.515 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.1650 days (HL = 1462 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8955)
Log BAF Arnot-Gobas method (upper trophic) = 1.110 (BAF = 12.87)
log Kow used: 14.42 (estimated)
Volatilization from Water:
Henry LC: 380 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.093 hours
Half-Life from Model Lake : 194.8 hours (8.118 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 0.178 1.2 1000
Water 36.5 900 1000
Soil 63.3 1.8e+003 1000
Sediment 0.0167 8.1e+003 0
Persistence Time: 516 hr