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CAS Num: 000141-10-6

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

CHEM : 3,5,9-Undecatrien-2-one, 6,10-dimethyl-

MOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ 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) = 4.43

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

Boiling Pt (deg C): 266.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0192 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.56 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 144 @ 12 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 7.854

log Kow used: 4.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.497 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 3.47E-004 atm-m3/mole (3.52E+001 Pa-m3/mole)

Group Method: 1.34E-005 atm-m3/mole (1.36E+000 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: 6.186E-004 atm-m3/mole (6.267E+001 Pa-m3/mole)

VP: 0.0192 mm Hg (source: MPBPVP)

WS: 7.85 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.43 (KowWin est)

Log Kaw used: -1.848 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.278

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6628

Biowin2 (Non-Linear Model) : 0.4564

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7517 (weeks )

Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3830

Biowin6 (MITI Non-Linear Model): 0.2420

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1162

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.6 Pa (0.0195 mm Hg)

Log Koa (Koawin est ): 6.278

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

Mackay model : 1.15E-006

Octanol/air (Koa) model: 4.66E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.17E-005

Mackay model : 9.23E-005

Octanol/air (Koa) model: 3.72E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 260.7076 E-12 cm3/molecule-sec

Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 29.539 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 135.400757 E-17 cm3/molecule-sec

Half-Life = 0.008 Days (at 7E11 mol/cm3)

Half-Life = 12.188 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.7E-005 (Junge-Pankow, Mackay avg)

3.72E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 740.5 L/kg (MCI method)

Log Koc: 2.870 (MCI method)

Koc : 3724 L/kg (Kow method)

Log Koc: 3.571 (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 = 2.591 (BCF = 390.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5761 days (HL = 3.768 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.998 (BCF = 996.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.006 (BAF = 1015)

log Kow used: 4.43 (estimated)

Volatilization from Water:

Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 62 hours (2.584 days)

Half-Life from Model Lake : 792.7 hours (33.03 days)

Removal In Wastewater Treatment:

Total removal: 52.53 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 51.70 percent

Total to Air: 0.34 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0187 0.168 1000

Water 24.4 360 1000

Soil 74.9 720 1000

Sediment 0.665 3.24e+003 0

Persistence Time: 453 hr

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