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CAS Number: 64741-65-7
SMILES : CC(C)CCCCCCCC
CHEM : Naphtha (petroleum), heavy alkylate
MOL FOR: C11 H24
MOL WT : 156.31
------------------------------ 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) = 5.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 173.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.858 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 114 (Mean VP of Antoine & Grain methods)
MP (exp database): -48.9 deg C
BP (exp database): 189.3 deg C
VP (exp database): 6.02E-01 mm Hg (8.03E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2971
log Kow used: 5.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.049029 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.04E+000 atm-m3/mole (7.13E+005 Pa-m3/mole)
Group Method: 1.14E+001 atm-m3/mole (1.16E+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: 5.940E-001 atm-m3/mole (6.018E+004 Pa-m3/mole)
VP: 0.858 mm Hg (source: MPBPVP)
WS: 0.297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.67 (KowWin est)
Log Kaw used: 2.459 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7816
Biowin2 (Non-Linear Model) : 0.9329
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1521 (weeks )
Biowin4 (Primary Survey Model) : 3.8913 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5436
Biowin6 (MITI Non-Linear Model): 0.7267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2957
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9549
BioHC Half-Life (days) : 9.0138
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 80.3 Pa (0.602 mm Hg)
Log Koa (Koawin est ): 3.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-008
Octanol/air (Koa) model: 3.99E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-006
Mackay model : 2.99E-006
Octanol/air (Koa) model: 3.19E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5152 E-12 cm3/molecule-sec
Half-Life = 0.855 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.256 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.17E-006 (Junge-Pankow, Mackay avg)
3.19E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2224 L/kg (MCI method)
Log Koc: 3.347 (MCI method)
Koc : 8.329E+004 L/kg (Kow method)
Log Koc: 4.921 (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 = 2.034 (BCF = 108.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5522 days (HL = 3.566 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.680 (BCF = 478.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.696 (BAF = 497.2)
log Kow used: 5.67 (estimated)
Volatilization from Water:
Henry LC: 7.04 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.276 hours
Half-Life from Model Lake : 118.8 hours (4.948 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.96 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 56.96 percent
Total to Air: 42.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 21.6 20.5 1000
Water 71.8 360 1000
Soil 1.49 720 1000
Sediment 5.06 3.24e+003 0
Persistence Time: 86.3 hr