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CAS Number: 14167-66-9
SMILES : CC(CC)CCCCCCCCCCCCCCCCCCCCCCCC
CHEM : 3-METHYLHEPTACOSANE
MOL FOR: C28 H58
MOL WT : 394.77
------------------------------ 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) = 14.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 420.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.82E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.09E-005 (Modified Grain method)
Subcooled liquid VP: 6.67E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000889 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.022e-009
log Kow used: 14.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9477e-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 : 8.70E+002 atm-m3/mole (8.82E+007 Pa-m3/mole)
Group Method: 4.06E+003 atm-m3/mole (4.11E+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: 3.466E+002 atm-m3/mole (3.512E+007 Pa-m3/mole)
VP: 6.82E-007 mm Hg (source: MPBPVP)
WS: 1.02E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.02 (KowWin est)
Log Kaw used: 4.551 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.469
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6680
Biowin2 (Non-Linear Model) : 0.3201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6251 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5472 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6742
Biowin6 (MITI Non-Linear Model): 0.8014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7375
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0837
BioHC Half-Life (days) : 121.2634
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000889 Pa (6.67E-006 mm Hg)
Log Koa (Koawin est ): 9.469
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00337
Octanol/air (Koa) model: 0.000723
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.109
Mackay model : 0.213
Octanol/air (Koa) model: 0.0547
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.8216 E-12 cm3/molecule-sec
Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.486 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.161 (Junge-Pankow, Mackay avg)
0.0547 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.28E+007 L/kg (MCI method)
Log Koc: 7.798 (MCI method)
Koc : 1.471E+012 L/kg (Kow method)
Log Koc: 12.168 (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 = 0.685 (BCF = 4.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.9178 days (HL = 827.6 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8984)
Log BAF Arnot-Gobas method (upper trophic) = 1.403 (BAF = 25.32)
log Kow used: 14.02 (estimated)
Volatilization from Water:
Henry LC: 870 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.027 hours
Half-Life from Model Lake : 188.7 hours (7.863 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.73 6.97 1000
Water 58.4 900 1000
Soil 39.8 1.8e+003 1000
Sediment 0.0419 8.1e+003 0
Persistence Time: 324 hr