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CAS Number: 14167-67-0
SMILES : CC(CC)CCCCCCCCCCCCCCCCCCCCCCCCCC
CHEM : 3-METHYLNONACOSANE
MOL FOR: C30 H62
MOL WT : 422.83
------------------------------ 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) = 15.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.64E-005 (Modified Grain method)
Subcooled liquid VP: 1.9E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000254 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.913e-011
log Kow used: 15.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2283e-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 : 1.53E+003 atm-m3/mole (1.55E+008 Pa-m3/mole)
Group Method: 8.10E+003 atm-m3/mole (8.21E+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: 6.903E+002 atm-m3/mole (6.995E+007 Pa-m3/mole)
VP: 1.23E-007 mm Hg (source: MPBPVP)
WS: 9.91E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.00 (KowWin est)
Log Kaw used: 4.796 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.204
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6547
Biowin2 (Non-Linear Model) : 0.2402
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5631 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5068 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6896
Biowin6 (MITI Non-Linear Model): 0.8091
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7895
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.2165
BioHC Half-Life (days) : 164.6387
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000253 Pa (1.9E-006 mm Hg)
Log Koa (Koawin est ): 10.204
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0118
Octanol/air (Koa) model: 0.00393
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.3
Mackay model : 0.486
Octanol/air (Koa) model: 0.239
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.6477 E-12 cm3/molecule-sec
Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.237 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.393 (Junge-Pankow, Mackay avg)
0.239 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.086E+008 L/kg (MCI method)
Log Koc: 8.319 (MCI method)
Koc : 1.043E+013 L/kg (Kow method)
Log Koc: 13.018 (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) = 3.1961 days (HL = 1571 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = 0.612 (BAF = 4.09)
log Kow used: 15.00 (estimated)
Volatilization from Water:
Henry LC: 1.53E+003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.098 hours
Half-Life from Model Lake : 195.3 hours (8.138 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 1.14 6.48 1000
Water 44.6 900 1000
Soil 54.2 1.8e+003 1000
Sediment 0.0111 8.1e+003 0
Persistence Time: 428 hr