SMILES : O=C(OC(C(C(C(C12)CC=3)C3)C1)C2)C(C)C
CHEM : Propanoic acid, 2-methyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-ind
en-5-yl ester
CAS NUM: 067634-20-2
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 273.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00502 (Modified Grain method)
Subcooled liquid VP: 0.00769 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.27
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2917 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.98E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.842E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -1.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8168
Biowin2 (Non-Linear Model) : 0.9813
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8525 (weeks )
Biowin4 (Primary Survey Model) : 3.7588 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4844
Biowin6 (MITI Non-Linear Model): 0.2092
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3731
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): 1.03 Pa (0.00769 mm Hg)
Log Koa (Koawin est ): 5.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.93E-006
Octanol/air (Koa) model: 1.16E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000106
Mackay model : 0.000234
Octanol/air (Koa) model: 9.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.1981 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.882 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2455
Log Koc: 3.390
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.090E-002 L/mol-sec
Kb Half-Life at pH 8: 2.015 years
Kb Half-Life at pH 7: 20.146 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.192 (BCF = 155.6)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 0.000298 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.711 hours
Half-Life from Model Lake : 172.8 hours (7.2 days)
Removal In Wastewater Treatment:
Total removal: 29.14 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 19.15 percent
Total to Air: 9.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.152 1.01 1000
Water 18.4 360 1000
Soil 80 720 1000
Sediment 1.4 3.24e+003 0
Persistence Time: 421 hr