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CAS Number: 61693-08-1
SMILES : CC(CC(CC(CC(CC(CC(CC(C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(CC(C)(C)C)C
CHEM : HEPTADECANE, 2,2,4,4,6,6,8,8,10,10,12,12
MOL FOR: C33 H68
MOL WT : 464.91
------------------------------ 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) = 15.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.1E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00028 (Modified Grain method)
Subcooled liquid VP: 2.94E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00392 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.476e-011
log Kow used: 15.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6491e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.59E+003 atm-m3/mole (3.63E+008 Pa-m3/mole)
Group Method: 8.29E+004 atm-m3/mole (8.40E+009 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: 8.703E+004 atm-m3/mole (8.819E+009 Pa-m3/mole)
VP: 2.1E-006 mm Hg (source: MPBPVP)
WS: 1.48E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.66 (KowWin est)
Log Kaw used: 5.167 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9452
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.4748 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.9495 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2233
Biowin6 (MITI Non-Linear Model): 0.0128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0881
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 4.6068
BioHC Half-Life (days) : 40441.7539
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00392 Pa (2.94E-005 mm Hg)
Log Koa (Koawin est ): 10.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000765
Octanol/air (Koa) model: 0.00764
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0269
Mackay model : 0.0577
Octanol/air (Koa) model: 0.379
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9024 E-12 cm3/molecule-sec
Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.948 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0423 (Junge-Pankow, Mackay avg)
0.379 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.444E+007 L/kg (MCI method)
Log Koc: 7.872 (MCI method)
Koc : 3.899E+013 L/kg (Kow method)
Log Koc: 13.591 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.2772 days (HL = 1.893e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = 0.259 (BAF = 1.816)
log Kow used: 15.66 (estimated)
Volatilization from Water:
Henry LC: 3.59E+003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.2 hours
Half-Life from Model Lake : 204.8 hours (8.533 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.27 19.9 1000
Water 83.4 4.32e+003 1000
Soil 12.3 8.64e+003 1000
Sediment 0.00352 3.89e+004 0
Persistence Time: 346 hr