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CAS Number: 544714-08-1
SMILES : CC1CCC(C(C1)OC(=O)CCC(=O)N(C)C)C(C)C
CHEM : [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] 4-(dimethylamino)-4-oxo-
butanoate
MOL FOR: C16 H29 N1 O3
MOL WT : 283.41
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00136 (Modified Grain method)
Subcooled liquid VP: 7.09E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00945 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.96
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.97 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.62E-010 atm-m3/mole (9.75E-005 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: 2.725E-007 atm-m3/mole (2.761E-002 Pa-m3/mole)
VP: 1.02E-005 mm Hg (source: MPBPVP)
WS: 14 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -7.405 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.965
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9969
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6589 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8732 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4861
Biowin6 (MITI Non-Linear Model): 0.2411
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3134
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): 0.00945 Pa (7.09E-005 mm Hg)
Log Koa (Koawin est ): 10.965
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000317
Octanol/air (Koa) model: 0.0226
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0113
Mackay model : 0.0248
Octanol/air (Koa) model: 0.644
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.4744 E-12 cm3/molecule-sec
Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.519 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.018 (Junge-Pankow, Mackay avg)
0.644 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 503.1 L/kg (MCI method)
Log Koc: 2.702 (MCI method)
Koc : 604.3 L/kg (Kow method)
Log Koc: 2.781 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.114E-002 L/mol-sec
Kb Half-Life at pH 8: 1.972 years
Kb Half-Life at pH 7: 19.724 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.016 (BCF = 103.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1161 days (HL = 0.07653 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.482 (BCF = 30.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.482 (BAF = 30.31)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 9.62E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.025E+006 hours (4.269E+004 days)
Half-Life from Model Lake : 1.118E+007 hours (4.657E+005 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 0.00722 7.04 1000
Water 12.7 900 1000
Soil 86.9 1.8e+003 1000
Sediment 0.353 8.1e+003 0
Persistence Time: 1.76e+003 hr