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CAS Num: 000057-10-3
SMILES : O=C(O)CCCCCCCCCCCCCCC
CHEM : Hexadecanoic acid
MOL FOR: C16 H32 O2
MOL WT : 256.43
------------------------------ 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) = 6.96
Log Kow (Exper. database match) = 7.17
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 358.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00736 (Modified Grain method)
MP (exp database): 61.8 deg C
BP (exp database): 351.5 deg C
VP (exp database): 3.80E-07 mm Hg (5.07E-005 Pa) at 25 deg C
Subcooled liquid VP: 8.79E-007 mm Hg (25 deg C, exp database VP )
: 0.000117 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04073
log Kow used: 7.17 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.04 mg/L (25 deg C)
Exper. Ref: ROBB,ID (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.099869 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-005 atm-m3/mole (2.93E+000 Pa-m3/mole)
Group Method: 3.70E-005 atm-m3/mole (3.75E+000 Pa-m3/mole)
Exper Database: 2.00E-05 atm-m3/mole (2.03E+000 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: 4.573E-004 atm-m3/mole (4.633E+001 Pa-m3/mole)
VP: 5.52E-005 mm Hg (source: MPBPVP)
WS: 0.0407 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.17 (exp database)
Log Kaw used: -3.087 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.257
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8066
Biowin2 (Non-Linear Model) : 0.8646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1324 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8227
Biowin6 (MITI Non-Linear Model): 0.9080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9894
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): 0.000117 Pa (8.79E-007 mm Hg)
Log Koa (Koawin est ): 10.257
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0256
Octanol/air (Koa) model: 0.00444
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.48
Mackay model : 0.672
Octanol/air (Koa) model: 0.262
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.6543 E-12 cm3/molecule-sec
Half-Life = 0.544 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.530 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.576 (Junge-Pankow, Mackay avg)
0.262 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3522 L/kg (MCI method)
Log Koc: 3.547 (MCI method)
Koc : 1.323E+004 L/kg (Kow method)
Log Koc: 4.122 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0071 days (HL = 10.17 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.974 (BCF = 941.2)
Log BAF Arnot-Gobas method (upper trophic) = 4.610 (BAF = 4.077e+004)
log Kow used: 7.17 (expkow database)
Volatilization from Water:
Henry LC: 2E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 48.51 hours (2.021 days)
Half-Life from Model Lake : 663.5 hours (27.65 days)
Removal In Wastewater Treatment:
Total removal: 93.91 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.13 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 1.89 13.1 1000
Water 26.6 208 1000
Soil 70.4 416 1000
Sediment 1.09 1.87e+003 0
Persistence Time: 284 hr