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CAS Num: 000124-25-4
SMILES : O=CCCCCCCCCCCCCC
CHEM : Tetradecanal
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) = 5.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0159 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.12 (Mean VP of Antoine & Grain methods)
MP (exp database): 20-21 deg C
BP (exp database): 260 deg C
VP (exp database): 1.00E+00 mm Hg (1.33E+002 Pa) at 99 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4852
log Kow used: 5.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.82626 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.03E-003 atm-m3/mole (2.06E+002 Pa-m3/mole)
Group Method: 3.79E-003 atm-m3/mole (3.84E+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: 9.157E-003 atm-m3/mole (9.279E+002 Pa-m3/mole)
VP: 0.0159 mm Hg (source: MPBPVP)
WS: 0.485 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.73 (KowWin est)
Log Kaw used: -1.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0395
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0505 (weeks )
Biowin4 (Primary Survey Model) : 4.0070 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0851
Biowin6 (MITI Non-Linear Model): 0.9868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8732
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): 2.12 Pa (0.0159 mm Hg)
Log Koa (Koawin est ): 6.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-006
Octanol/air (Koa) model: 1.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.11E-005
Mackay model : 0.000113
Octanol/air (Koa) model: 0.000127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.1355 E-12 cm3/molecule-sec
Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.198 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.22E-005 (Junge-Pankow, Mackay avg)
0.000127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 724.7 L/kg (MCI method)
Log Koc: 2.860 (MCI method)
Koc : 7333 L/kg (Kow method)
Log Koc: 3.865 (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 = 2.072 (BCF = 117.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4945 days (HL = 3.123 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.052 (BCF = 1127)
Log BAF Arnot-Gobas method (upper trophic) = 3.150 (BAF = 1412)
log Kow used: 5.73 (estimated)
Volatilization from Water:
Henry LC: 0.00379 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.712 hours
Half-Life from Model Lake : 140.9 hours (5.87 days)
Removal In Wastewater Treatment:
Total removal: 91.61 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 86.21 percent
Total to Air: 4.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.14 6.4 1000
Water 25.6 360 1000
Soil 71.6 720 1000
Sediment 0.669 3.24e+003 0
Persistence Time: 252 hr