SMILES : O=C(OCC=C)CCC(CCCC1)C1
CHEM : Cyclohexanepropanoic acid, 2-propenyl ester
CAS NUM: 002705-87-5
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 254.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0218 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.949
log Kow used: 4.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.244 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.38E-004 atm-m3/mole
Group Method: 2.50E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.102E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.47 (KowWin est)
Log Kaw used: -1.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8283
Biowin2 (Non-Linear Model) : 0.9866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9056 (weeks )
Biowin4 (Primary Survey Model) : 3.7935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7498
Biowin6 (MITI Non-Linear Model): 0.8497
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3047
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): 2.85 Pa (0.0214 mm Hg)
Log Koa (Koawin est ): 5.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-006
Octanol/air (Koa) model: 2.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.8E-005
Mackay model : 8.41E-005
Octanol/air (Koa) model: 1.92E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.2389 E-12 cm3/molecule-sec
Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.190 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 6.1E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 878.9
Log Koc: 2.944
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.742 (BCF = 552.6)
log Kow used: 4.47 (estimated)
Volatilization from Water:
Henry LC: 0.00025 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.015 hours
Half-Life from Model Lake : 168.9 hours (7.036 days)
Removal In Wastewater Treatment:
Total removal: 57.54 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 52.38 percent
Total to Air: 4.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.638 4.99 1000
Water 17.3 360 1000
Soil 75.8 720 1000
Sediment 6.2 3.24e+003 0
Persistence Time: 455 hr