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CAS Number: 53939-28-9

SMILES : O=CCCCCCCCCCC=CCCCC

CHEM : 11-Hexadecenal, (Z)-

MOL FOR: C16 H30 O1

MOL WT : 238.42

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 6.49

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 319.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.018 (Modified Grain method)

VP (Pa, 25 deg C) : 2.41 (Modified Grain method)

BP (exp database): 250 deg C

Subcooled liquid VP: 0.0266 mm Hg (25 deg C, Mod-Grain method)

: 3.55 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.07787

log Kow used: 6.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.17304 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.15E-003 atm-m3/mole (3.19E+002 Pa-m3/mole)

Group Method: 1.99E-003 atm-m3/mole (2.01E+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: 7.252E-002 atm-m3/mole (7.348E+003 Pa-m3/mole)

VP: 0.018 mm Hg (source: MPBPVP)

WS: 0.0779 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.49 (KowWin est)

Log Kaw used: -0.890 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.380

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0271

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9930 (weeks )

Biowin4 (Primary Survey Model) : 3.9695 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0200

Biowin6 (MITI Non-Linear Model): 0.9738

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7262

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): 3.55 Pa (0.0266 mm Hg)

Log Koa (Koawin est ): 7.380

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 8.46E-007

Octanol/air (Koa) model: 5.89E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.06E-005

Mackay model : 6.77E-005

Octanol/air (Koa) model: 0.000471

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.0070 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 103.6070 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.337 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.239 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.91E-005 (Junge-Pankow, Mackay avg)

0.000471 (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 : 1.93E+004 L/kg (Kow method)

Log Koc: 4.286 (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 v3.01):

Log BCF from regression-based method = 2.578 (BCF = 378.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8612 days (HL = 7.265 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.229 (BCF = 1693)

Log BAF Arnot-Gobas method (upper trophic) = 4.100 (BAF = 1.258e+004)

log Kow used: 6.49 (estimated)

Volatilization from Water:

Henry LC: 0.00199 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.03 hours

Half-Life from Model Lake : 151.6 hours (6.317 days)

Removal In Wastewater Treatment:

Total removal: 93.50 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.23 percent

Total to Air: 0.50 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.227 1.18 1000

Water 18.3 360 1000

Soil 80.2 720 1000

Sediment 1.23 3.24e+003 0

Persistence Time: 375 hr

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