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CAS Num: 007774-65-4
SMILES : O=C(OC(C(CCC(=C1)C)C1)(C)C)C(C)C
CHEM : Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)eth
yl ester
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ 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) = 5.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0117 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56 (Modified Grain method)
Subcooled liquid VP: 0.0136 mm Hg (25 deg C, Mod-Grain method)
: 1.81 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.081
log Kow used: 5.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.347 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-003 atm-m3/mole (1.84E+002 Pa-m3/mole)
Group Method: 3.15E-004 atm-m3/mole (3.19E+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: 3.195E-003 atm-m3/mole (3.237E+002 Pa-m3/mole)
VP: 0.0117 mm Hg (source: MPBPVP)
WS: 1.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.25 (KowWin est)
Log Kaw used: -1.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.381
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6310
Biowin2 (Non-Linear Model) : 0.8984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5996 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4853
Biowin6 (MITI Non-Linear Model): 0.3776
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2841
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): 1.81 Pa (0.0136 mm Hg)
Log Koa (Koawin est ): 6.381
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-006
Octanol/air (Koa) model: 5.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-005
Mackay model : 0.000132
Octanol/air (Koa) model: 4.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.6273 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.342 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):
9.6E-005 (Junge-Pankow, Mackay avg)
4.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1324 L/kg (MCI method)
Log Koc: 3.122 (MCI method)
Koc : 5800 L/kg (Kow method)
Log Koc: 3.763 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.698E-003 L/mol-sec
Kb Half-Life at pH 8: 5.939 years
Kb Half-Life at pH 7: 59.387 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.128 (BCF = 1344 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1245 days (HL = 0.7507 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.480 (BCF = 302.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.483 (BAF = 303.8)
log Kow used: 5.25 (estimated)
Volatilization from Water:
Henry LC: 0.000315 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.312 hours
Half-Life from Model Lake : 172.6 hours (7.193 days)
Removal In Wastewater Treatment:
Total removal: 84.67 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 82.49 percent
Total to Air: 1.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0431 0.517 1000
Water 12.1 900 1000
Soil 86.9 1.8e+003 1000
Sediment 0.89 8.1e+003 0
Persistence Time: 883 hr