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CAS Number: 87820-88-0

SMILES : Cc1cc(C)cc(C)c1C2CC(=O)C(C(CC)=NOCC)=C(O)C2

CHEM : Tralkoxydim

MOL FOR: C20 H27 N1 O3

MOL WT : 329.44

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 4.87

Log Kow (Exper. database match) = 4.46

Exper. Ref: CHAMBERLAIN,K ET AL. (1996)

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

Boiling Pt (deg C): 464.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 180.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.71E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 4.95E-008 (Modified Grain method)

MP (exp database): 106 deg C

VP (exp database): 2.78E-09 mm Hg (3.71E-007 Pa) at 20 deg C

Subcooled liquid VP: 1.76E-008 mm Hg (20 deg C, exp database VP )

: 2.34E-006 Pa (20 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1.278

log Kow used: 4.46 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5 mg/L (20 deg C)

Exper. Ref: TOMLIN,C (1997); pH 5

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0018666 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 5.32E-011 atm-m3/mole (5.39E-006 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.41E-10 atm-m3/mole (2.44E-005 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: 1.258E-010 atm-m3/mole (1.275E-005 Pa-m3/mole)

VP: 3.71E-010 mm Hg (source: MPBPVP)

WS: 1.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.46 (exp database)

Log Kaw used: -8.006 (exp database)

Log Koa (KOAWIN v1.10 estimate): 12.466

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9749

Biowin2 (Non-Linear Model) : 0.7865

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3092 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2055 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2811

Biowin6 (MITI Non-Linear Model): 0.0869

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1578

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): 2.35E-006 Pa (1.76E-008 mm Hg)

Log Koa (Koawin est ): 12.466

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

Mackay model : 1.28

Octanol/air (Koa) model: 0.718

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.979

Mackay model : 0.99

Octanol/air (Koa) model: 0.983

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 154.2626 E-12 cm3/molecule-sec

Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.832 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.985 (Junge-Pankow, Mackay avg)

0.983 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.222E+004 L/kg (MCI method)

Log Koc: 4.087 (MCI method)

Koc : 1500 L/kg (Kow method)

Log Koc: 3.176 (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 = 2.610 (BCF = 407.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4288 days (HL = 0.3726 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.177 (BCF = 150.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.177 (BAF = 150.4)

log Kow used: 4.46 (expkow database)

Volatilization from Water:

Henry LC: 2.41E-010 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4.409E+006 hours (1.837E+005 days)

Half-Life from Model Lake : 4.81E+007 hours (2.004E+006 days)

Removal In Wastewater Treatment:

Total removal: 53.91 percent

Total biodegradation: 0.51 percent

Total sludge adsorption: 53.40 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0381 1.56 1000

Water 13.3 900 1000

Soil 77.2 1.8e+003 1000

Sediment 9.44 8.1e+003 0

Persistence Time: 1.4e+003 hr

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