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CAS Num: 000629-80-1
SMILES : O=CCCCCCCCCCCCCCCC
CHEM : Hexadecanal
MOL FOR: C16 H32 O1
MOL WT : 240.43
------------------------------ 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) = 6.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00072 (Modified Grain method)
VP (Pa, 25 deg C) : 0.096 (Modified Grain method)
MP (exp database): 35 deg C
Subcooled liquid VP: 0.000885 mm Hg (25 deg C, Mod-Grain method)
: 0.118 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04974
log Kow used: 6.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.078879 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-003 atm-m3/mole (3.63E+002 Pa-m3/mole)
Group Method: 7.56E-003 atm-m3/mole (7.66E+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: 4.579E-003 atm-m3/mole (4.640E+002 Pa-m3/mole)
VP: 0.00072 mm Hg (source: MPBPVP)
WS: 0.0497 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.71 (KowWin est)
Log Kaw used: -0.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.545
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0261
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9885 (weeks )
Biowin4 (Primary Survey Model) : 3.9666 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1005
Biowin6 (MITI Non-Linear Model): 0.9874
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9252
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): 0.118 Pa (0.000885 mm Hg)
Log Koa (Koawin est ): 7.545
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E-005
Octanol/air (Koa) model: 8.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000917
Mackay model : 0.00203
Octanol/air (Koa) model: 0.000688
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.9616 E-12 cm3/molecule-sec
Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.988 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00147 (Junge-Pankow, Mackay avg)
0.000688 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2407 L/kg (MCI method)
Log Koc: 3.381 (MCI method)
Koc : 2.555E+004 L/kg (Kow method)
Log Koc: 4.407 (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 = 2.720 (BCF = 524.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7728 days (HL = 5.927 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.051 (BCF = 1123)
Log BAF Arnot-Gobas method (upper trophic) = 3.956 (BAF = 9038)
log Kow used: 6.71 (estimated)
Volatilization from Water:
Henry LC: 0.00756 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.702 hours
Half-Life from Model Lake : 148.6 hours (6.191 days)
Removal In Wastewater Treatment:
Total removal: 93.83 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.99 percent
Total to Air: 1.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.54 5.98 1000
Water 22.9 360 1000
Soil 74.1 720 1000
Sediment 1.42 3.24e+003 0
Persistence Time: 300 hr