SMILES : O=C(OCC(=CCC(C(=C)C)C1)C1)C
CHEM : 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate
CAS NUM: 015111-96-3
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 250.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0269 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.704
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69.201 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.04E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.900E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -1.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.802
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8292
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9101 (weeks )
Biowin4 (Primary Survey Model) : 3.7964 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6183
Biowin6 (MITI Non-Linear Model): 0.6218
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3336
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): 3.51 Pa (0.0263 mm Hg)
Log Koa (Koawin est ): 5.802
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56E-007
Octanol/air (Koa) model: 1.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.09E-005
Mackay model : 6.84E-005
Octanol/air (Koa) model: 1.24E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.6183 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.875 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 4.97E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 660.4
Log Koc: 2.820
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.663 (BCF = 460.7)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 0.000904 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.427 hours
Half-Life from Model Lake : 142.2 hours (5.927 days)
Removal In Wastewater Treatment:
Total removal: 59.35 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 44.50 percent
Total to Air: 14.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0723 0.459 1000
Water 15.8 360 1000
Soil 79.6 720 1000
Sediment 4.54 3.24e+003 0
Persistence Time: 428 hr