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CAS Number: 13287-23-5
SMILES : CCCCCCCCCC(C)CCCCCCC
CHEM : HEPTADECANE, 8-METHYL-
MOL FOR: C18 H38
MOL WT : 254.50
------------------------------ 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) = 9.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00384 (Modified Grain method)
VP (Pa, 25 deg C) : 0.513 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001081
log Kow used: 9.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.39e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.12E+001 atm-m3/mole (5.18E+006 Pa-m3/mole)
Group Method: 1.28E+002 atm-m3/mole (1.30E+007 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: 1.190E+001 atm-m3/mole (1.205E+006 Pa-m3/mole)
VP: 0.00384 mm Hg (source: MPBPVP)
WS: 0.000108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.11 (KowWin est)
Log Kaw used: 3.321 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.789
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8432
Biowin2 (Non-Linear Model) : 0.9562
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2334 (weeks )
Biowin4 (Primary Survey Model) : 4.0187 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5974
Biowin6 (MITI Non-Linear Model): 0.7595
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1599
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4197
BioHC Half-Life (days) : 26.2856
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.512 Pa (0.00384 mm Hg)
Log Koa (Koawin est ): 5.789
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.86E-006
Octanol/air (Koa) model: 1.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000212
Mackay model : 0.000469
Octanol/air (Koa) model: 1.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6911 E-12 cm3/molecule-sec
Half-Life = 0.471 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.656 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00034 (Junge-Pankow, Mackay avg)
1.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.554E+005 L/kg (MCI method)
Log Koc: 5.191 (MCI method)
Koc : 8.057E+007 L/kg (Kow method)
Log Koc: 7.906 (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 = 2.495 (BCF = 312.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5604 days (HL = 36.34 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.717 (BCF = 52.17)
Log BAF Arnot-Gobas method (upper trophic) = 4.675 (BAF = 4.733e+004)
log Kow used: 9.11 (estimated)
Volatilization from Water:
Henry LC: 51.2 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.628 hours
Half-Life from Model Lake : 151.5 hours (6.314 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.57 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 79.09 percent
Total to Air: 16.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.88 11.3 1000
Water 82.5 360 1000
Soil 4.8 720 1000
Sediment 5.78 3.24e+003 0
Persistence Time: 136 hr