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CAS Number: 68551-17-7
SMILES : C(C)(C)C(C)(C)C(C)(C)C=C
CHEM : Alkanes, C10-13-iso-
MOL FOR: C11 H22
MOL WT : 154.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 127.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.83E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.614
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3515 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E+000 atm-m3/mole (1.50E+005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.530E+000 atm-m3/mole (4.590E+005 Pa-m3/mole)
VP: 13.7 mm Hg (source: MPBPVP)
WS: 0.614 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: 1.782 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3062
Biowin2 (Non-Linear Model) : 0.0673
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4340 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3182 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3587
Biowin6 (MITI Non-Linear Model): 0.2634
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6962
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5286
BioHC Half-Life (days) : 33.7734
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.71E+003 Pa (12.8 mm Hg)
Log Koa (Koawin est ): 3.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-009
Octanol/air (Koa) model: 8.28E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-008
Mackay model : 1.41E-007
Octanol/air (Koa) model: 6.62E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.6899 E-12 cm3/molecule-sec
Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.323 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.02E-007 (Junge-Pankow, Mackay avg)
6.62E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1197 L/kg (MCI method)
Log Koc: 3.078 (MCI method)
Koc : 4.056E+004 L/kg (Kow method)
Log Koc: 4.608 (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 v3.00):
Log BCF from regression-based method = 3.171 (BCF = 1484 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6788 days (HL = 4.773 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.229 (BCF = 1693)
Log BAF Arnot-Gobas method (upper trophic) = 3.313 (BAF = 2056)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 1.48 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.268 hours
Half-Life from Model Lake : 118 hours (4.916 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.87 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 53.61 percent
Total to Air: 46.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.57 8.2 1000
Water 82.6 900 1000
Soil 2.39 1.8e+003 1000
Sediment 5.46 8.1e+003 0
Persistence Time: 95 hr