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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

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