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CAS Num: 010486-19-8
SMILES : O=CCCCCCCCCCCCC
CHEM : Tridecanal
MOL FOR: C13 H26 O1
MOL WT : 198.35
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 269.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00947 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.26 (Mean VP of Antoine & Grain methods)
MP (exp database): 14 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.506
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6574 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-003 atm-m3/mole (1.55E+002 Pa-m3/mole)
Group Method: 2.68E-003 atm-m3/mole (2.72E+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: 1.641E-003 atm-m3/mole (1.663E+002 Pa-m3/mole)
VP: 0.00947 mm Hg (source: MPBPVP)
WS: 1.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.444
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0462
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0815 (weeks )
Biowin4 (Primary Survey Model) : 4.0273 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0774
Biowin6 (MITI Non-Linear Model): 0.9864
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8472
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): 1.29 Pa (0.00969 mm Hg)
Log Koa (Koawin est ): 6.444
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32E-006
Octanol/air (Koa) model: 6.82E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.39E-005
Mackay model : 0.000186
Octanol/air (Koa) model: 5.46E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.7224 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.315 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000135 (Junge-Pankow, Mackay avg)
5.46E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 397.7 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 3928 L/kg (Kow method)
Log Koc: 3.594 (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 = 1.748 (BCF = 55.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3554 days (HL = 2.267 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.937 (BCF = 864.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.956 (BAF = 903.5)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.745 hours
Half-Life from Model Lake : 137.1 hours (5.714 days)
Removal In Wastewater Treatment:
Total removal: 86.99 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 77.39 percent
Total to Air: 8.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.49 6.63 1000
Water 28.2 360 1000
Soil 68.9 720 1000
Sediment 0.456 3.24e+003 0
Persistence Time: 230 hr