This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 54833-48-6
SMILES : CC(CCCC(CCCC(CCCCC(CC)C)C)C)C
CHEM : 2,6,10,15-TETRAMETHYLHEPTADECANE
MOL FOR: C21 H44
MOL WT : 296.59
------------------------------ 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) = 10.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00162 (Modified Grain method)
VP (Pa, 25 deg C) : 0.217 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.298e-006
log Kow used: 10.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.867e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E+002 atm-m3/mole (1.21E+007 Pa-m3/mole)
Group Method: 6.29E+002 atm-m3/mole (6.37E+007 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: 1.193E+002 atm-m3/mole (1.209E+007 Pa-m3/mole)
VP: 0.00162 mm Hg (source: MPBPVP)
WS: 5.3E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.36 (KowWin est)
Log Kaw used: 3.691 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.669
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6063
Biowin2 (Non-Linear Model) : 0.2310
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5438 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4198 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1732
Biowin6 (MITI Non-Linear Model): 0.1688
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0189
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8028
BioHC Half-Life (days) : 63.5074
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.216 Pa (0.00162 mm Hg)
Log Koa (Koawin est ): 6.669
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E-005
Octanol/air (Koa) model: 1.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000501
Mackay model : 0.00111
Octanol/air (Koa) model: 9.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4743 E-12 cm3/molecule-sec
Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.672 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000806 (Junge-Pankow, Mackay avg)
9.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.132E+005 L/kg (MCI method)
Log Koc: 5.788 (MCI method)
Koc : 9.796E+008 L/kg (Kow method)
Log Koc: 8.991 (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 = 1.881 (BCF = 76.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8584 days (HL = 72.17 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.245)
Log BAF Arnot-Gobas method (upper trophic) = 3.994 (BAF = 9852)
log Kow used: 10.36 (estimated)
Volatilization from Water:
Henry LC: 120 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.757 hours
Half-Life from Model Lake : 163.6 hours (6.816 days)
Removal In Wastewater Treatment:
Total removal: 94.56 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 90.30 percent
Total to Air: 3.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.71 9.34 1000
Water 88.5 900 1000
Soil 4.98 1.8e+003 1000
Sediment 2.82 8.1e+003 0
Persistence Time: 212 hr