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CAS Number: 68551-20-2
SMILES : C(C)(C)C(C)(C)C(C)(C)C(C)(C)C=C
CHEM : Alkanes, C13-16-iso-
MOL FOR: C14 H28
MOL WT : 196.38
------------------------------ 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) = 6.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 171.52 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.95 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 260 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0265
log Kow used: 6.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10367 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.46E+000 atm-m3/mole (3.51E+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: 1.901E+001 atm-m3/mole (1.927E+006 Pa-m3/mole)
VP: 1.95 mm Hg (source: MPBPVP)
WS: 0.0265 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.67 (KowWin est)
Log Kaw used: 2.151 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.519
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1023
Biowin2 (Non-Linear Model) : 0.0070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1288 (months )
Biowin4 (Primary Survey Model) : 3.1041 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3019
Biowin6 (MITI Non-Linear Model): 0.1412
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1896
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0093
BioHC Half-Life (days) : 102.1709
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 237 Pa (1.78 mm Hg)
Log Koa (Koawin est ): 4.519
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-008
Octanol/air (Koa) model: 8.11E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.57E-007
Mackay model : 1.01E-006
Octanol/air (Koa) model: 6.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.0244 E-12 cm3/molecule-sec
Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.275 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):
7.34E-007 (Junge-Pankow, Mackay avg)
6.49E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5367 L/kg (MCI method)
Log Koc: 3.730 (MCI method)
Koc : 6.145E+005 L/kg (Kow method)
Log Koc: 5.788 (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 = 4.070 (BCF = 1.176e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1813 days (HL = 15.18 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.431 (BCF = 2699)
Log BAF Arnot-Gobas method (upper trophic) = 4.940 (BAF = 8.704e+004)
log Kow used: 6.67 (estimated)
Volatilization from Water:
Henry LC: 3.46 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.43 hours
Half-Life from Model Lake : 133.1 hours (5.546 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.56 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 61.85 percent
Total to Air: 37.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.5 8.11 1000
Water 68.6 1.44e+003 1000
Soil 2.69 2.88e+003 1000
Sediment 22.2 1.3e+004 0
Persistence Time: 138 hr