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CAS Num: 093952-58-0
SMILES : O=C(C1=CCCCC1)OC(C)C
CHEM : 1-Cyclohexene-1-acetic acid, 1-methylethyl ester
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.177 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 68.72
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 671.86 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.11E-004 atm-m3/mole (3.15E+001 Pa-m3/mole)
Group Method: 3.01E-004 atm-m3/mole (3.05E+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: 5.702E-004 atm-m3/mole (5.777E+001 Pa-m3/mole)
VP: 0.177 mm Hg (source: MPBPVP)
WS: 68.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -1.896 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.366
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8416
Biowin2 (Non-Linear Model) : 0.9910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9676 (weeks )
Biowin4 (Primary Survey Model) : 3.8340 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5906
Biowin6 (MITI Non-Linear Model): 0.7367
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1294
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): 21.9 Pa (0.164 mm Hg)
Log Koa (Koawin est ): 5.366
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-007
Octanol/air (Koa) model: 5.7E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-006
Mackay model : 1.1E-005
Octanol/air (Koa) model: 4.56E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.9773 E-12 cm3/molecule-sec
Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.293 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
7.97E-006 (Junge-Pankow, Mackay avg)
4.56E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.7 L/kg (MCI method)
Log Koc: 2.273 (MCI method)
Koc : 601 L/kg (Kow method)
Log Koc: 2.779 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec
Kb Half-Life at pH 8: 14.952 years
Kb Half-Life at pH 7: 149.517 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.954 (BCF = 89.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8809 days (HL = 0.1316 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.674 (BCF = 47.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.674 (BAF = 47.17)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.847 hours
Half-Life from Model Lake : 150.7 hours (6.28 days)
Removal In Wastewater Treatment:
Total removal: 22.53 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 11.49 percent
Total to Air: 10.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.496 2.38 1000
Water 23.5 360 1000
Soil 75.8 720 1000
Sediment 0.213 3.24e+003 0
Persistence Time: 343 hr