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CAS Number:

SMILES : CC(C)CCn1cccc1C=O

CHEM :

MOL FOR: C10 H15 N1 O1

MOL WT : 165.24

------------------------------ 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) = 3.03

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

Boiling Pt (deg C): 249.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0209 (Modified Grain method)

VP (Pa, 25 deg C) : 2.79 (Modified Grain method)

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): 165.9

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 716.81 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

Pyrazoles/Pyrroles

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

Bond Method : 1.50E-006 atm-m3/mole (1.52E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.739E-005 atm-m3/mole (2.775E+000 Pa-m3/mole)

VP: 0.0209 mm Hg (source: MPBPVP)

WS: 166 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -4.212 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.242

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9535

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8563 (weeks )

Biowin4 (Primary Survey Model) : 3.8060 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7056

Biowin6 (MITI Non-Linear Model): 0.8399

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3993

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 ): 7.242

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

Mackay model : 8.46E-007

Octanol/air (Koa) model: 4.29E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.06E-005

Mackay model : 6.77E-005

Octanol/air (Koa) model: 0.000343

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 77.9553 E-12 cm3/molecule-sec

Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.646 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

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

0.000343 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 96.72 L/kg (MCI method)

Log Koc: 1.986 (MCI method)

Koc : 235.4 L/kg (Kow method)

Log Koc: 2.372 (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 = 1.669 (BCF = 46.66 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3647 days (HL = 2.316 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.014 (BCF = 103.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.014 (BAF = 103.2)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 1.5E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 503.1 hours (20.96 days)

Half-Life from Model Lake : 5596 hours (233.2 days)

Removal In Wastewater Treatment:

Total removal: 6.03 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.82 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.351 3.29 1000

Water 28.3 360 1000

Soil 71.2 720 1000

Sediment 0.162 3.24e+003 0

Persistence Time: 437 hr

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