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CAS Number: 300-08-3

SMILES : N1(H)(Br)(C)CC(C(=O)OC)=CCC1

CHEM :

MOL FOR: C8 H14 Br1 N1 O2

MOL WT : 236.11

------------------------------ 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) = -1.29

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

Boiling Pt (deg C): 427.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 177.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.27E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 7.02E-006 (Modified Grain method)

MP (exp database): 172-176 deg C

Subcooled liquid VP: 1.75E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000233 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.538e+005

log Kow used: -1.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6820.7 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 2.49E-015 atm-m3/mole (2.52E-010 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: 4.628E-014 atm-m3/mole (4.689E-009 Pa-m3/mole)

VP: 5.27E-008 mm Hg (source: MPBPVP)

WS: 3.54E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.29 (KowWin est)

Log Kaw used: -12.992 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.702

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8093

Biowin2 (Non-Linear Model) : 0.9767

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8176 (weeks )

Biowin4 (Primary Survey Model) : 3.7360 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4104

Biowin6 (MITI Non-Linear Model): 0.3074

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0225

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): 0.000233 Pa (1.75E-006 mm Hg)

Log Koa (Koawin est ): 11.702

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

Mackay model : 0.0129

Octanol/air (Koa) model: 0.124

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.317

Mackay model : 0.507

Octanol/air (Koa) model: 0.908

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.4164 E-12 cm3/molecule-sec

Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.449 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.412 (Junge-Pankow, Mackay avg)

0.908 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 36.11 L/kg (MCI method)

Log Koc: 1.558 (MCI method)

Koc : 1.204 L/kg (Kow method)

Log Koc: 0.081 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec

Kb Half-Life at pH 8: 10.614 years

Kb Half-Life at pH 7: 106.143 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4206 days (HL = 0.003797 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.894)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.894)

log Kow used: -1.29 (estimated)

Volatilization from Water:

Henry LC: 2.49E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.613E+011 hours (1.505E+010 days)

Half-Life from Model Lake : 3.941E+012 hours (1.642E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 7.37e-008 2.11 1000

Water 23.4 360 1000

Soil 76.5 720 1000

Sediment 0.078 3.24e+003 0

Persistence Time: 703 hr

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