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CAS Num: 068092-41-1
SMILES : O=C(OCC(CC)CC)CC(=CCC1)C1
CHEM : 1-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 4.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 266.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0103 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37 (Modified Grain method)
Subcooled liquid VP: 0.0114 mm Hg (25 deg C, Mod-Grain method)
: 1.53 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.342
log Kow used: 4.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.794 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-003 atm-m3/mole (1.38E+002 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: 1.217E-003 atm-m3/mole (1.233E+002 Pa-m3/mole)
VP: 0.0103 mm Hg (source: MPBPVP)
WS: 2.34 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.94 (KowWin est)
Log Kaw used: -1.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.195
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8216
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8746 (weeks )
Biowin4 (Primary Survey Model) : 3.7733 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6434
Biowin6 (MITI Non-Linear Model): 0.7850
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3533
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): 1.52 Pa (0.0114 mm Hg)
Log Koa (Koawin est ): 6.195
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-006
Octanol/air (Koa) model: 3.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-005
Mackay model : 0.000158
Octanol/air (Koa) model: 3.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.6448 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.314 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):
0.000115 (Junge-Pankow, Mackay avg)
3.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1220 L/kg (MCI method)
Log Koc: 3.086 (MCI method)
Koc : 3908 L/kg (Kow method)
Log Koc: 3.592 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.072E-001 L/mol-sec
Kb Half-Life at pH 8: 74.814 days
Kb Half-Life at pH 7: 2.048 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.926 (BCF = 843.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5355 days (HL = 0.2914 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.083 (BCF = 121.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.083 (BAF = 121.2)
log Kow used: 4.94 (estimated)
Volatilization from Water:
Henry LC: 0.00136 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.104 hours
Half-Life from Model Lake : 144.6 hours (6.023 days)
Removal In Wastewater Treatment:
Total removal: 79.72 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 70.23 percent
Total to Air: 8.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.109 0.514 1000
Water 18.7 360 1000
Soil 80.5 720 1000
Sediment 0.781 3.24e+003 0
Persistence Time: 357 hr