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CAS Number: 10373-78-1
SMILES : O=C1C2(C(C(C1(=O))CC2)(C)C)C
CHEM : Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-, (.+-.)-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 0.75
Log Kow (Exper. database match) = 1.52
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000485 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0647 (Modified Grain method)
MP (exp database): 198-200 deg C
Subcooled liquid VP: 0.0322 mm Hg (25 deg C, Mod-Grain method)
: 4.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3225
log Kow used: 1.52 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1700 mg/L (37 deg C)
Exper. Ref: K, KAWAI [J.OSAKA UNIV. DENT. SCH.,] 28: 153-160
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 398.35 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.10E-007 atm-m3/mole (2.13E-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: 3.289E-008 atm-m3/mole (3.333E-003 Pa-m3/mole)
VP: 0.000485 mm Hg (source: MPBPVP)
WS: 3.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (exp database)
Log Kaw used: -5.066 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3006
Biowin2 (Non-Linear Model) : 0.0574
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4076 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3010 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4060
Biowin6 (MITI Non-Linear Model): 0.2548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2717
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): 4.29 Pa (0.0322 mm Hg)
Log Koa (Koawin est ): 6.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.99E-007
Octanol/air (Koa) model: 9.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-005
Mackay model : 5.59E-005
Octanol/air (Koa) model: 7.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5015 E-12 cm3/molecule-sec
Half-Life = 1.426 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.110 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.06E-005 (Junge-Pankow, Mackay avg)
7.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 20.29 L/kg (Kow method)
Log Koc: 1.307 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.670 (BCF = 4.676 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5049 days (HL = 0.3127 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.612 (BCF = 4.094)
Log BAF Arnot-Gobas method (upper trophic) = 0.612 (BAF = 4.094)
log Kow used: 1.52 (expkow database)
Volatilization from Water:
Henry LC: 2.1E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3596 hours (149.8 days)
Half-Life from Model Lake : 3.933E+004 hours (1639 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.08 34.2 1000
Water 40.1 900 1000
Soil 58.7 1.8e+003 1000
Sediment 0.0957 8.1e+003 0
Persistence Time: 793 hr