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CAS Num: 075853-49-5
SMILES : CC(CCCCCCCCCCC(=O))C
CHEM : Tridecanal, 12-methyl-
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) = 5.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 275.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00664 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.886 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5606
log Kow used: 5.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3847 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: 4.55E-003 atm-m3/mole (4.62E+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: 3.310E-003 atm-m3/mole (3.354E+002 Pa-m3/mole)
VP: 0.00664 mm Hg (source: MPBPVP)
WS: 0.561 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.65 (KowWin est)
Log Kaw used: -1.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.731
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9311
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7522 (weeks )
Biowin4 (Primary Survey Model) : 3.7380 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9360
Biowin6 (MITI Non-Linear Model): 0.9668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8936
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): 0.923 Pa (0.00692 mm Hg)
Log Koa (Koawin est ): 6.731
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.25E-006
Octanol/air (Koa) model: 1.32E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000117
Mackay model : 0.00026
Octanol/air (Koa) model: 0.000106
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.1271 E-12 cm3/molecule-sec
Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.199 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000189 (Junge-Pankow, Mackay avg)
0.000106 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 609.5 L/kg (MCI method)
Log Koc: 2.785 (MCI method)
Koc : 6622 L/kg (Kow method)
Log Koc: 3.821 (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 = 2.023 (BCF = 105.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4433 days (HL = 2.775 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.009 (BCF = 1021)
Log BAF Arnot-Gobas method (upper trophic) = 3.078 (BAF = 1196)
log Kow used: 5.65 (estimated)
Volatilization from Water:
Henry LC: 0.00455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.675 hours
Half-Life from Model Lake : 140.5 hours (5.853 days)
Removal In Wastewater Treatment:
Total removal: 91.40 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 84.30 percent
Total to Air: 6.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.55 6.4 1000
Water 28.9 360 1000
Soil 67.8 720 1000
Sediment 0.656 3.24e+003 0
Persistence Time: 221 hr