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CAS Num: 001454-85-9
SMILES : OCCCCCCCCCCCCCCCCC
CHEM : 1-Heptadecanol
MOL FOR: C17 H36 O1
MOL WT : 256.48
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 342.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.64E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00115 (Modified Grain method)
MP (exp database): 53.8 deg C
BP (exp database): 333 deg C
Subcooled liquid VP: 1.59E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00212 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04759
log Kow used: 7.23 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.008 mg/L (25 deg C)
Exper. Ref: YAWS,CL ET AL. (1990A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.022178 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.97E-004 atm-m3/mole (4.02E+001 Pa-m3/mole)
Group Method: 8.68E-004 atm-m3/mole (8.79E+001 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: 6.127E-005 atm-m3/mole (6.208E+000 Pa-m3/mole)
VP: 8.64E-006 mm Hg (source: MPBPVP)
WS: 0.0476 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.23 (KowWin est)
Log Kaw used: -1.790 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.020
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8926
Biowin2 (Non-Linear Model) : 0.9112
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0907 (weeks )
Biowin4 (Primary Survey Model) : 3.8762 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9013
Biowin6 (MITI Non-Linear Model): 0.9533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9874
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00212 Pa (1.59E-005 mm Hg)
Log Koa (Koawin est ): 9.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00142
Octanol/air (Koa) model: 0.000257
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0486
Mackay model : 0.102
Octanol/air (Koa) model: 0.0201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2596 E-12 cm3/molecule-sec
Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.081 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0752 (Junge-Pankow, Mackay avg)
0.0201 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8489 L/kg (MCI method)
Log Koc: 3.929 (MCI method)
Koc : 3.257E+004 L/kg (Kow method)
Log Koc: 4.513 (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 = 3.417 (BCF = 2613 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6305 days (HL = 4.271 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.581 (BCF = 380.7)
Log BAF Arnot-Gobas method (upper trophic) = 3.627 (BAF = 4239)
log Kow used: 7.23 (estimated)
Volatilization from Water:
Henry LC: 0.000397 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.996 hours
Half-Life from Model Lake : 177.9 hours (7.412 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.13 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 10.2 1000
Water 19.5 360 1000
Soil 76.6 720 1000
Sediment 2.71 3.24e+003 0
Persistence Time: 453 hr