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CAS Num: 059259-38-0
SMILES : C1(C(C)C)C(OC(=O)C(O)C)CC(C)CC1
CHEM : Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl este
r, [1R-[1a(R*),2 ,5a]]-
MOL FOR: C13 H24 O3
MOL WT : 228.33
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 297.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.69E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0129 (Modified Grain method)
Subcooled liquid VP: 0.000156 mm Hg (25 deg C, Mod-Grain method)
: 0.0208 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 141.4
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 732.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-004 atm-m3/mole (2.08E+001 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: 2.059E-007 atm-m3/mole (2.086E-002 Pa-m3/mole)
VP: 9.69E-005 mm Hg (source: MPBPVP)
WS: 141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -2.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.417
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9718
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9948 (weeks )
Biowin4 (Primary Survey Model) : 3.8767 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5345
Biowin6 (MITI Non-Linear Model): 0.3974
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2490
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0208 Pa (0.000156 mm Hg)
Log Koa (Koawin est ): 5.417
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000144
Octanol/air (Koa) model: 6.41E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00518
Mackay model : 0.0114
Octanol/air (Koa) model: 5.13E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7805 E-12 cm3/molecule-sec
Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.177 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00829 (Junge-Pankow, Mackay avg)
5.13E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.73 L/kg (MCI method)
Log Koc: 1.850 (MCI method)
Koc : 197.5 L/kg (Kow method)
Log Koc: 2.296 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.787E-001 L/mol-sec
Kb Half-Life at pH 8: 28.786 days
Kb Half-Life at pH 7: 287.861 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.870 (BCF = 74.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9938 days (HL = 0.1014 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.557 (BCF = 36.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.557 (BAF = 36.09)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 0.000205 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.858 hours
Half-Life from Model Lake : 190.6 hours (7.942 days)
Removal In Wastewater Treatment:
Total removal: 17.65 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.29 percent
Total to Air: 8.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.53 12.4 1000
Water 28.2 360 1000
Soil 69.1 720 1000
Sediment 0.133 3.24e+003 0
Persistence Time: 316 hr