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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