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CAS Number: 55194-25-7
SMILES : C(CCCCCCCC(C)CC)CCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C29 H60
MOL WT : 408.80
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 14.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 431.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.88E-005 (Modified Grain method)
Subcooled liquid VP: 3.57E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000476 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.185e-010
log Kow used: 14.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.088e-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 : 1.15E+003 atm-m3/mole (1.17E+008 Pa-m3/mole)
Group Method: 5.73E+003 atm-m3/mole (5.81E+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: 4.915E+002 atm-m3/mole (4.980E+007 Pa-m3/mole)
VP: 2.91E-007 mm Hg (source: MPBPVP)
WS: 3.18E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.51 (KowWin est)
Log Kaw used: 4.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.838
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6614
Biowin2 (Non-Linear Model) : 0.2784
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5941 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5270 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6819
Biowin6 (MITI Non-Linear Model): 0.8053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7635
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.1501
BioHC Half-Life (days) : 141.2962
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000476 Pa (3.57E-006 mm Hg)
Log Koa (Koawin est ): 9.838
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0063
Octanol/air (Koa) model: 0.00169
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.185
Mackay model : 0.335
Octanol/air (Koa) model: 0.119
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2346 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.357 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.26 (Junge-Pankow, Mackay avg)
0.119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.144E+008 L/kg (MCI method)
Log Koc: 8.059 (MCI method)
Koc : 3.916E+012 L/kg (Kow method)
Log Koc: 12.593 (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) = 3.0570 days (HL = 1140 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = 0.994 (BAF = 9.856)
log Kow used: 14.51 (estimated)
Volatilization from Water:
Henry LC: 1.15E+003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.063 hours
Half-Life from Model Lake : 192 hours (8.002 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.43 6.71 1000
Water 51.5 900 1000
Soil 47.1 1.8e+003 1000
Sediment 0.0217 8.1e+003 0
Persistence Time: 369 hr