SMILES : CCCCCCCCCCCCCCCC(=O)C
CHEM : 2-HEPTADECANONE
CAS NUM: 002922-51-2
MOL FOR: C17 H34 O1
MOL WT : 254.46
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 6.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 320.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000797 (Modified Grain method)
MP (exp database): 48 deg C
BP (exp database): 320 deg C
Subcooled liquid VP: 0.00129 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04767
log Kow used: 6.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035538 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.62E-003 atm-m3/mole
Group Method: 4.99E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.598E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.64 (KowWin est)
Log Kaw used: -0.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7417
Biowin2 (Non-Linear Model) : 0.6870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9127 (weeks )
Biowin4 (Primary Survey Model) : 3.7275 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7655
Biowin6 (MITI Non-Linear Model): 0.8874
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3312
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): 0.172 Pa (0.00129 mm Hg)
Log Koa (Koawin est ): 7.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-005
Octanol/air (Koa) model: 1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00063
Mackay model : 0.00139
Octanol/air (Koa) model: 0.000799
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3036 E-12 cm3/molecule-sec
Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.755 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.094E+004
Log Koc: 4.039
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.913 (BCF = 818.7)
log Kow used: 6.64 (estimated)
Volatilization from Water:
Henry LC: 0.00499 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.942 hours
Half-Life from Model Lake : 153.6 hours (6.398 days)
Removal In Wastewater Treatment:
Total removal: 93.73 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 92.12 percent
Total to Air: 0.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.482 11.5 1000
Water 4.63 360 1000
Soil 32.2 720 1000
Sediment 62.7 3.24e+003 0
Persistence Time: 1.08e+003 hr