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CAS Num: 000141-13-9

SMILES : O=CC(CCCC(CCC=C(C)C)C)C

CHEM : 9-Undecenal, 2,6,10-trimethyl-

MOL FOR: C14 H26 O1

MOL WT : 210.36

------------------------------ 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) = 5.42

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

Boiling Pt (deg C): 266.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0111 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.47 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.9069

log Kow used: 5.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.3569 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 2.11E-003 atm-m3/mole (2.14E+002 Pa-m3/mole)

Group Method: 1.62E-003 atm-m3/mole (1.64E+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: 3.388E-003 atm-m3/mole (3.433E+002 Pa-m3/mole)

VP: 0.0111 mm Hg (source: MPBPVP)

WS: 0.907 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.42 (KowWin est)

Log Kaw used: -1.064 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.484

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9320

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7566 (weeks )

Biowin4 (Primary Survey Model) : 3.7409 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6513

Biowin6 (MITI Non-Linear Model): 0.7774

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3651

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): 1.49 Pa (0.0112 mm Hg)

Log Koa (Koawin est ): 6.484

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

Mackay model : 2.01E-006

Octanol/air (Koa) model: 7.48E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.26E-005

Mackay model : 0.000161

Octanol/air (Koa) model: 5.99E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 123.2227 E-12 cm3/molecule-sec

Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.042 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000117 (Junge-Pankow, Mackay avg)

5.99E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 472.4 L/kg (MCI method)

Log Koc: 2.674 (MCI method)

Koc : 4941 L/kg (Kow method)

Log Koc: 3.694 (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 = 3.244 (BCF = 1754 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6540 days (HL = 4.508 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.209 (BCF = 1620)

Log BAF Arnot-Gobas method (upper trophic) = 3.306 (BAF = 2022)

log Kow used: 5.42 (estimated)

Volatilization from Water:

Henry LC: 0.00162 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.004 hours

Half-Life from Model Lake : 143.5 hours (5.978 days)

Removal In Wastewater Treatment:

Total removal: 88.37 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 83.45 percent

Total to Air: 4.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.148 0.489 1000

Water 23.6 360 1000

Soil 75.8 720 1000

Sediment 0.437 3.24e+003 0

Persistence Time: 283 hr

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