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CAS Num: 068039-73-6
SMILES : O=C(OC(C(C(CCC1)C1)CC2)C2)C=CC
CHEM : 2-Butenoic acid, [1,1 -bicyclopentyl]-2-yl ester
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ 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) = 5.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 292.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.002 (Modified Grain method)
VP (Pa, 25 deg C) : 0.267 (Modified Grain method)
Subcooled liquid VP: 0.00292 mm Hg (25 deg C, Mod-Grain method)
: 0.39 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.433
log Kow used: 5.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.599 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-004 atm-m3/mole (3.66E+001 Pa-m3/mole)
Group Method: 3.08E-005 atm-m3/mole (3.12E+000 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: 4.083E-004 atm-m3/mole (4.137E+001 Pa-m3/mole)
VP: 0.002 mm Hg (source: MPBPVP)
WS: 1.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.11 (KowWin est)
Log Kaw used: -1.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.941
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8159
Biowin2 (Non-Linear Model) : 0.9808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8481 (weeks )
Biowin4 (Primary Survey Model) : 3.7559 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5827
Biowin6 (MITI Non-Linear Model): 0.4743
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0596
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): 0.389 Pa (0.00292 mm Hg)
Log Koa (Koawin est ): 6.941
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.71E-006
Octanol/air (Koa) model: 2.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000278
Mackay model : 0.000616
Octanol/air (Koa) model: 0.000171
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.8328 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 36.4928 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.794 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000447 (Junge-Pankow, Mackay avg)
0.000171 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2364 L/kg (MCI method)
Log Koc: 3.374 (MCI method)
Koc : 4853 L/kg (Kow method)
Log Koc: 3.686 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.981E-003 L/mol-sec
Kb Half-Life at pH 8: 3.146 years
Kb Half-Life at pH 7: 31.462 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.042 (BCF = 1101 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1413 days (HL = 0.7222 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.466 (BCF = 292.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.467 (BAF = 293.2)
log Kow used: 5.11 (estimated)
Volatilization from Water:
Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.87 hours (1.244 days)
Half-Life from Model Lake : 450.8 hours (18.78 days)
Removal In Wastewater Treatment:
Total removal: 80.99 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.05 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.68 6.56 1000
Water 22.7 360 1000
Soil 74.9 720 1000
Sediment 1.72 3.24e+003 0
Persistence Time: 459 hr