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CAS Number: 67923-58-4
SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)C(O)C
CHEM : Propanoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl
ester
MOL FOR: C13 H22 O3
MOL WT : 226.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.6E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0101 (Modified Grain method)
Subcooled liquid VP: 0.000244 mm Hg (25 deg C, Mod-Grain method)
: 0.0326 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 410.8
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 579.52 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.04E-005 atm-m3/mole (9.16E+000 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: 5.509E-008 atm-m3/mole (5.582E-003 Pa-m3/mole)
VP: 7.6E-005 mm Hg (source: MPBPVP)
WS: 411 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -2.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6049
Biowin2 (Non-Linear Model) : 0.8243
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5750 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5727 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7140
Biowin6 (MITI Non-Linear Model): 0.6613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2930
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): 0.0325 Pa (0.000244 mm Hg)
Log Koa (Koawin est ): 5.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E-005
Octanol/air (Koa) model: 4.29E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00332
Mackay model : 0.00732
Octanol/air (Koa) model: 3.43E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1112 E-12 cm3/molecule-sec
Half-Life = 1.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.694 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00532 (Junge-Pankow, Mackay avg)
3.43E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.8 L/kg (MCI method)
Log Koc: 1.784 (MCI method)
Koc : 100.5 L/kg (Kow method)
Log Koc: 2.002 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.829E-001 L/mol-sec
Kb Half-Life at pH 8: 9.086 days
Kb Half-Life at pH 7: 90.862 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.521 (BCF = 33.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9220 days (HL = 0.1197 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.445 (BCF = 27.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.445 (BAF = 27.87)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 9.04E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.28 hours
Half-Life from Model Lake : 249.2 hours (10.38 days)
Removal In Wastewater Treatment:
Total removal: 8.59 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.13 percent
Total to Air: 4.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.35 25.4 1000
Water 26.5 900 1000
Soil 71 1.8e+003 1000
Sediment 0.128 8.1e+003 0
Persistence Time: 618 hr