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CAS Number: 89-49-6
SMILES : CC1CCC(C(C1)OC(=O)C)C(=C)C
CHEM :
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0123 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65 (Modified Grain method)
MP (exp database): 85 deg C
Subcooled liquid VP: 0.0464 mm Hg (25 deg C, Mod-Grain method)
: 6.18 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.307
log Kow used: 4.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.014 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.71E-004 atm-m3/mole (8.82E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.824E-004 atm-m3/mole (3.875E+001 Pa-m3/mole)
VP: 0.0123 mm Hg (source: MPBPVP)
WS: 8.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (KowWin est)
Log Kaw used: -1.448 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.828
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) : 0.5820
Biowin6 (MITI Non-Linear Model): 0.4358
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3805
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): 6.19 Pa (0.0464 mm Hg)
Log Koa (Koawin est ): 5.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.85E-007
Octanol/air (Koa) model: 1.65E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-005
Mackay model : 3.88E-005
Octanol/air (Koa) model: 1.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.5507 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.929 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):
2.82E-005 (Junge-Pankow, Mackay avg)
1.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 493 L/kg (MCI method)
Log Koc: 2.693 (MCI method)
Koc : 1915 L/kg (Kow method)
Log Koc: 3.282 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.557 (BCF = 360.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1953 days (HL = 0.6379 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.387 (BCF = 243.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.387 (BAF = 243.8)
log Kow used: 4.38 (estimated)
Volatilization from Water:
Henry LC: 0.000871 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.371 hours
Half-Life from Model Lake : 143.3 hours (5.973 days)
Removal In Wastewater Treatment:
Total removal: 59.45 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 45.13 percent
Total to Air: 13.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.743 3.3 1000
Water 20.8 360 1000
Soil 78 720 1000
Sediment 0.404 3.24e+003 0
Persistence Time: 334 hr