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CAS Num: 000629-23-2
SMILES : O=C(CC)CCCCCCCCCCC
CHEM : 3-TETRADECANONE
MOL FOR: C14 H28 O1
MOL WT : 212.38
------------------------------ 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) = 5.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 276.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00976 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3 (Modified Grain method)
MP (exp database): 34 deg C
Subcooled liquid VP: 0.0118 mm Hg (25 deg C, Mod-Grain method)
: 1.57 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.46
log Kow used: 5.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2113 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-003 atm-m3/mole (1.13E+002 Pa-m3/mole)
Group Method: 1.77E-003 atm-m3/mole (1.80E+002 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: 1.868E-003 atm-m3/mole (1.893E+002 Pa-m3/mole)
VP: 0.00976 mm Hg (source: MPBPVP)
WS: 1.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.17 (KowWin est)
Log Kaw used: -1.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.509
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7617
Biowin2 (Non-Linear Model) : 0.7996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0057 (weeks )
Biowin4 (Primary Survey Model) : 3.7882 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7425
Biowin6 (MITI Non-Linear Model): 0.8799
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2532
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): 1.57 Pa (0.0118 mm Hg)
Log Koa (Koawin est ): 6.509
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E-006
Octanol/air (Koa) model: 7.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.89E-005
Mackay model : 0.000153
Octanol/air (Koa) model: 6.34E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.7804 E-12 cm3/molecule-sec
Half-Life = 0.602 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.219 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000111 (Junge-Pankow, Mackay avg)
6.34E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1908 L/kg (MCI method)
Log Koc: 3.280 (MCI method)
Koc : 9558 L/kg (Kow method)
Log Koc: 3.980 (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 = 1.702 (BCF = 50.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1167 days (HL = 1.308 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.713 (BCF = 516.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.719 (BAF = 523)
log Kow used: 5.17 (estimated)
Volatilization from Water:
Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.969 hours
Half-Life from Model Lake : 143.7 hours (5.987 days)
Removal In Wastewater Treatment:
Total removal: 85.04 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 77.07 percent
Total to Air: 7.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.4 14.4 1000
Water 17.5 360 1000
Soil 79 720 1000
Sediment 1.09 3.24e+003 0
Persistence Time: 375 hr