SMILES : O=C(OC1CCC=CCCC1)OC
CHEM : Carbonic acid, 4-cycloocten-1-yl methyl ester
CAS NUM: 087731-18-8
MOL FOR: C10 H16 O3
MOL WT : 184.24
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 257.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0181 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 84.57
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 446.09 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.75E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.188E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -1.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6598
Biowin2 (Non-Linear Model) : 0.5969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7920 (weeks )
Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2879
Biowin6 (MITI Non-Linear Model): 0.1593
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0488
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.4 Pa (0.018 mm Hg)
Log Koa (Koawin est ): 4.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-006
Octanol/air (Koa) model: 6.38E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.51E-005
Mackay model : 0.0001
Octanol/air (Koa) model: 5.11E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.8504 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.892 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi): 7.26E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 612.3
Log Koc: 2.787
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.818 (BCF = 65.8)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 0.00175 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.647 hours
Half-Life from Model Lake : 133.9 hours (5.578 days)
Removal In Wastewater Treatment:
Total removal: 45.50 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 6.87 percent
Total to Air: 38.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.262 1.01 1000
Water 21 360 1000
Soil 78.2 720 1000
Sediment 0.588 3.24e+003 0
Persistence Time: 313 hr