This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 001142-85-4
SMILES : CC1=CCC(CC1)C(C)(OC(=O)CC(C)C)C
CHEM : Butanoic acid, 3-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethy
l ester
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 5.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 279.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00399 (Modified Grain method)
VP (Pa, 25 deg C) : 0.533 (Modified Grain method)
Subcooled liquid VP: 0.00579 mm Hg (25 deg C, Mod-Grain method)
: 0.772 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3455
log Kow used: 5.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0436 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.41E-003 atm-m3/mole (2.44E+002 Pa-m3/mole)
Group Method: 3.46E-004 atm-m3/mole (3.50E+001 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: 3.622E-003 atm-m3/mole (3.670E+002 Pa-m3/mole)
VP: 0.00399 mm Hg (source: MPBPVP)
WS: 0.345 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.74 (KowWin est)
Log Kaw used: -1.006 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.746
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6243
Biowin2 (Non-Linear Model) : 0.8787
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6005 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5793 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4929
Biowin6 (MITI Non-Linear Model): 0.3834
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2581
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): 0.772 Pa (0.00579 mm Hg)
Log Koa (Koawin est ): 6.746
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-006
Octanol/air (Koa) model: 1.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00014
Mackay model : 0.000311
Octanol/air (Koa) model: 0.000109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.7682 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.313 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000226 (Junge-Pankow, Mackay avg)
0.000109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2365 L/kg (MCI method)
Log Koc: 3.374 (MCI method)
Koc : 1.083E+004 L/kg (Kow method)
Log Koc: 4.034 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.426E-003 L/mol-sec
Kb Half-Life at pH 8: 15.406 years
Kb Half-Life at pH 7: 154.061 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.452 (BCF = 2833 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0146 days (HL = 1.034 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.590 (BCF = 388.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.603 (BAF = 400.8)
log Kow used: 5.74 (estimated)
Volatilization from Water:
Henry LC: 0.000346 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.188 hours
Half-Life from Model Lake : 175.1 hours (7.298 days)
Removal In Wastewater Treatment:
Total removal: 90.77 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.46 percent
Total to Air: 0.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0402 0.514 1000
Water 11.4 900 1000
Soil 87.1 1.8e+003 1000
Sediment 1.49 8.1e+003 0
Persistence Time: 922 hr