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CAS Number: 22471-55-2
SMILES : O=C(OCC)C1C(C)CCCC1(C)C
CHEM : ethyl (1R,6S)-2,2,6-trimethylcyclohexanecarboxylate
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0575 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.67 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.462
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.131 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)
Group Method: 6.43E-004 atm-m3/mole (6.52E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.011E-003 atm-m3/mole (2.037E+002 Pa-m3/mole)
VP: 0.0575 mm Hg (source: MPBPVP)
WS: 7.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -1.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.813
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6434
Biowin2 (Non-Linear Model) : 0.9275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6890 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6371 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6687
Biowin6 (MITI Non-Linear Model): 0.6465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1003
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): 7.31 Pa (0.0548 mm Hg)
Log Koa (Koawin est ): 5.813
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.11E-007
Octanol/air (Koa) model: 1.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.48E-005
Mackay model : 3.28E-005
Octanol/air (Koa) model: 1.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2476 E-12 cm3/molecule-sec
Half-Life = 1.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.38E-005 (Junge-Pankow, Mackay avg)
1.28E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 483.7 L/kg (MCI method)
Log Koc: 2.685 (MCI method)
Koc : 2015 L/kg (Kow method)
Log Koc: 3.304 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.144E-002 L/mol-sec
Kb Half-Life at pH 8: 1.919 years
Kb Half-Life at pH 7: 19.191 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.585 (BCF = 384.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4268 days (HL = 0.3743 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.177 (BCF = 150.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.177 (BAF = 150.5)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 0.000643 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.719 hours
Half-Life from Model Lake : 147.7 hours (6.156 days)
Removal In Wastewater Treatment:
Total removal: 59.06 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 48.04 percent
Total to Air: 10.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.57 25.1 1000
Water 15 900 1000
Soil 82 1.8e+003 1000
Sediment 0.401 8.1e+003 0
Persistence Time: 645 hr