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CAS Number: 26730-16-5
SMILES : CCCCCCCCC(C)CCCCC
CHEM :
MOL FOR: C15 H32
MOL WT : 212.42
------------------------------ 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) = 7.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0436 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.82 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003311
log Kow used: 7.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00047379 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E+001 atm-m3/mole (2.22E+006 Pa-m3/mole)
Group Method: 4.55E+001 atm-m3/mole (4.62E+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: 3.681E+000 atm-m3/mole (3.729E+005 Pa-m3/mole)
VP: 0.0436 mm Hg (source: MPBPVP)
WS: 0.00331 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.63 (KowWin est)
Log Kaw used: 2.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.678
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8633
Biowin2 (Non-Linear Model) : 0.9754
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3264 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0794 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5743
Biowin6 (MITI Non-Linear Model): 0.7458
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0819
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2205
BioHC Half-Life (days) : 16.6156
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.69 Pa (0.0427 mm Hg)
Log Koa (Koawin est ): 4.678
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E-007
Octanol/air (Koa) model: 1.17E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.9E-005
Mackay model : 4.22E-005
Octanol/air (Koa) model: 9.36E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4519 E-12 cm3/molecule-sec
Half-Life = 0.580 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.956 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.06E-005 (Junge-Pankow, Mackay avg)
9.36E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.567E+004 L/kg (MCI method)
Log Koc: 4.409 (MCI method)
Koc : 4.185E+006 L/kg (Kow method)
Log Koc: 6.622 (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 = 3.217 (BCF = 1647 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1430 days (HL = 13.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.720 (BCF = 524.7)
Log BAF Arnot-Gobas method (upper trophic) = 4.850 (BAF = 7.084e+004)
log Kow used: 7.63 (estimated)
Volatilization from Water:
Henry LC: 21.9 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.487 hours
Half-Life from Model Lake : 138.4 hours (5.768 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.43 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 63.03 percent
Total to Air: 36.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.4 13.9 1000
Water 72.4 208 1000
Soil 3.29 416 1000
Sediment 10.9 1.87e+003 0
Persistence Time: 88.9 hr