SMILES : O=C(OC(CCC(C1CCC2)C2)C1)C(C)C
CHEM : Propanoic acid, 2-methyl-, decahydro-2-naphthalenyl ester
CAS NUM: 067874-78-6
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ 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) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 278.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00512 (Modified Grain method)
Subcooled liquid VP: 0.00616 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): 4.065
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.688 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.69E-004 atm-m3/mole
Group Method: 2.45E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.718E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -1.503 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.073
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8149
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8436 (weeks )
Biowin4 (Primary Survey Model) : 3.7530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5140
Biowin6 (MITI Non-Linear Model): 0.4260
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0388
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): 0.821 Pa (0.00616 mm Hg)
Log Koa (Koawin est ): 6.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.65E-006
Octanol/air (Koa) model: 2.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000132
Mackay model : 0.000292
Octanol/air (Koa) model: 2.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.7435 E-12 cm3/molecule-sec
Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.643 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000212 (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 = 2.821 (BCF = 661.6)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.746 hours
Half-Life from Model Lake : 181.3 hours (7.555 days)
Removal In Wastewater Treatment:
Total removal: 62.13 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 57.59 percent
Total to Air: 4.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.29 11.3 1000
Water 16.9 360 1000
Soil 74.2 720 1000
Sediment 7.56 3.24e+003 0
Persistence Time: 465 hr