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CAS Number: 131766-73-9
SMILES : CCCC1CC(CCO1)(C)OC(=O)C
CHEM : tetrahydro-4-methyl-2-propyl-2H-pyran-4-olacetate
MOL FOR: C11 H20 O3
MOL WT : 200.28
------------------------------ 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) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0277 (Modified Grain method)
VP (Pa, 25 deg C) : 3.69 (Modified Grain method)
Subcooled liquid VP: 0.0328 mm Hg (25 deg C, Mod-Grain method)
: 4.37 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 196.1
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1840.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.28E-007 atm-m3/mole (8.39E-002 Pa-m3/mole)
Group Method: 3.88E-007 atm-m3/mole (3.93E-002 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: 3.722E-005 atm-m3/mole (3.772E+000 Pa-m3/mole)
VP: 0.0277 mm Hg (source: MPBPVP)
WS: 196 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -4.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.220
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2951
Biowin2 (Non-Linear Model) : 0.2873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6760 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6246 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7008
Biowin6 (MITI Non-Linear Model): 0.7270
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0909
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): 4.37 Pa (0.0328 mm Hg)
Log Koa (Koawin est ): 7.220
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E-007
Octanol/air (Koa) model: 4.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.48E-005
Mackay model : 5.49E-005
Octanol/air (Koa) model: 0.000326
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.2840 E-12 cm3/molecule-sec
Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.856 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.98E-005 (Junge-Pankow, Mackay avg)
0.000326 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.57 L/kg (MCI method)
Log Koc: 1.849 (MCI method)
Koc : 195 L/kg (Kow method)
Log Koc: 2.290 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.480 (BCF = 30.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2031 days (HL = 0.06264 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.240 (BCF = 17.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.240 (BAF = 17.37)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 8.28E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1002 hours (41.76 days)
Half-Life from Model Lake : 1.105E+004 hours (460.5 days)
Removal In Wastewater Treatment:
Total removal: 4.09 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.93 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.386 7.71 1000
Water 26.6 900 1000
Soil 72.9 1.8e+003 1000
Sediment 0.141 8.1e+003 0
Persistence Time: 880 hr