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CAS Number: 62237-98-3
SMILES : CCCCCCC(C)CC(C)(C)C
CHEM :
MOL FOR: C13 H28
MOL WT : 184.37
------------------------------ 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) = 6.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 193.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.697 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 92.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03948
log Kow used: 6.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012002 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E+001 atm-m3/mole (1.26E+006 Pa-m3/mole)
Group Method: 2.74E+001 atm-m3/mole (2.78E+006 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: 4.283E+000 atm-m3/mole (4.340E+005 Pa-m3/mole)
VP: 0.697 mm Hg (source: MPBPVP)
WS: 0.0395 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.54 (KowWin est)
Log Kaw used: 2.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5843
Biowin2 (Non-Linear Model) : 0.6251
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8780 (weeks )
Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4791
Biowin6 (MITI Non-Linear Model): 0.5440
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2236
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3693
BioHC Half-Life (days) : 23.4025
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 85.1 Pa (0.638 mm Hg)
Log Koa (Koawin est ): 3.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.53E-008
Octanol/air (Koa) model: 1.68E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.27E-006
Mackay model : 2.82E-006
Octanol/air (Koa) model: 1.34E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9855 E-12 cm3/molecule-sec
Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.709 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.05E-006 (Junge-Pankow, Mackay avg)
1.34E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5057 L/kg (MCI method)
Log Koc: 3.704 (MCI method)
Koc : 4.739E+005 L/kg (Kow method)
Log Koc: 5.676 (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 = 3.983 (BCF = 9612 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9156 days (HL = 8.234 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.259 (BCF = 1817)
Log BAF Arnot-Gobas method (upper trophic) = 4.251 (BAF = 1.781e+004)
log Kow used: 6.54 (estimated)
Volatilization from Water:
Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.386 hours
Half-Life from Model Lake : 129 hours (5.374 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.90 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 59.96 percent
Total to Air: 39.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20 21.4 1000
Water 69.3 360 1000
Soil 1.55 720 1000
Sediment 9.18 3.24e+003 0
Persistence Time: 94.9 hr