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CAS Number: 92372-05-9
SMILES : CC(=O)CC(=O)OC1CC2CCC1(C2(C)C)C
CHEM : 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 3-oxobutanoate
MOL FOR: C14 H22 O3
MOL WT : 238.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000908 (Modified Grain method)
VP (Pa, 25 deg C) : 0.121 (Modified Grain method)
Subcooled liquid VP: 0.00287 mm Hg (25 deg C, Mod-Grain method)
: 0.382 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 113.8
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 170.79 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-007 atm-m3/mole (2.98E-002 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: 2.502E-006 atm-m3/mole (2.535E-001 Pa-m3/mole)
VP: 0.000908 mm Hg (source: MPBPVP)
WS: 114 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (KowWin est)
Log Kaw used: -4.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.710
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4472
Biowin2 (Non-Linear Model) : 0.4513
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3660 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4037 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7349
Biowin6 (MITI Non-Linear Model): 0.6639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6259
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): 0.383 Pa (0.00287 mm Hg)
Log Koa (Koawin est ): 7.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.84E-006
Octanol/air (Koa) model: 1.26E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000283
Mackay model : 0.000627
Octanol/air (Koa) model: 0.00101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.0182 E-12 cm3/molecule-sec
Half-Life = 1.334 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.008 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000455 (Junge-Pankow, Mackay avg)
0.00101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 167.8 L/kg (MCI method)
Log Koc: 2.225 (MCI method)
Koc : 396.6 L/kg (Kow method)
Log Koc: 2.598 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.257E-001 L/mol-sec
Kb Half-Life at pH 8: 18.844 days
Kb Half-Life at pH 7: 188.444 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.507 (BCF = 32.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8621 days (HL = 0.1374 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.469 (BCF = 29.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.469 (BAF = 29.47)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 2.94E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3076 hours (128.2 days)
Half-Life from Model Lake : 3.369E+004 hours (1404 days)
Removal In Wastewater Treatment:
Total removal: 4.27 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.14 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.745 32 1000
Water 19.9 900 1000
Soil 79.1 1.8e+003 1000
Sediment 0.201 8.1e+003 0
Persistence Time: 1.12e+003 hr