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CAS Num: 068127-22-0
SMILES : O=C(OC(C(CCC1C)C(C)C)C1)C(NC(=O)C2)C2
CHEM : D-Proline, 5-oxo-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, 1R-(1
.alpha.,2.beta.,5.alpha.) -
MOL FOR: C15 H25 N1 O3
MOL WT : 267.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 402.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.04E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.38E-005 (Modified Grain method)
Subcooled liquid VP: 7.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000974 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.07
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 766.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.86E-009 atm-m3/mole (3.91E-004 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: 1.010E-008 atm-m3/mole (1.024E-003 Pa-m3/mole)
VP: 4.04E-007 mm Hg (source: MPBPVP)
WS: 14.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -6.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.462
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0046
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6943 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8964 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4860
Biowin6 (MITI Non-Linear Model): 0.2248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4068
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): 0.000975 Pa (7.31E-006 mm Hg)
Log Koa (Koawin est ): 10.462
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00308
Octanol/air (Koa) model: 0.00711
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.1
Mackay model : 0.198
Octanol/air (Koa) model: 0.363
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2283 E-12 cm3/molecule-sec
Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.391 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.149 (Junge-Pankow, Mackay avg)
0.363 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 547.1 L/kg (MCI method)
Log Koc: 2.738 (MCI method)
Koc : 721.7 L/kg (Kow method)
Log Koc: 2.858 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.356E-004 L/mol-sec
Kb Half-Life at pH 8: 50.419 years
Kb Half-Life at pH 7: 504.187 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.084 (BCF = 121.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3769 days (HL = 0.04199 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.252 (BCF = 17.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.252 (BAF = 17.85)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 3.86E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.48E+005 hours (1.033E+004 days)
Half-Life from Model Lake : 2.706E+006 hours (1.127E+005 days)
Removal In Wastewater Treatment:
Total removal: 17.21 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.00 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 0.0301 8.78 1000
Water 13 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.392 8.1e+003 0
Persistence Time: 1.69e+003 hr