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CAS Number: 10292-98-5
SMILES : O=C(CC1(C2)C)C(C2)C1(C)C
CHEM : BICYCLO[2.2.1]HEPTAN-2-ONE, 4,7,7-TRIMETHYL-, (1S)-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00527 (Modified Grain method)
VP (Pa, 25 deg C) : 0.703 (Modified Grain method)
MP (exp database): 186.5 deg C
BP (exp database): 213 deg C
Subcooled liquid VP: 0.257 mm Hg (25 deg C, Mod-Grain method)
: 34.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 186.3
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 706.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.00E-005 atm-m3/mole (7.09E+000 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.666E-006 atm-m3/mole (5.742E-001 Pa-m3/mole)
VP: 0.00527 mm Hg (source: MPBPVP)
WS: 186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -2.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3140
Biowin2 (Non-Linear Model) : 0.0451
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4160 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2990 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5851
Biowin6 (MITI Non-Linear Model): 0.5988
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7836
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): 34.3 Pa (0.257 mm Hg)
Log Koa (Koawin est ): 5.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-008
Octanol/air (Koa) model: 9.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.16E-006
Mackay model : 7E-006
Octanol/air (Koa) model: 7.52E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.7267 E-12 cm3/molecule-sec
Half-Life = 1.868 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.413 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.08E-006 (Junge-Pankow, Mackay avg)
7.52E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 115.7 L/kg (MCI method)
Log Koc: 2.063 (MCI method)
Koc : 634.2 L/kg (Kow method)
Log Koc: 2.802 (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 = 1.676 (BCF = 47.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0843 days (HL = 0.8235 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.941 (BCF = 87.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.941 (BAF = 87.36)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 56.4 hours (2.35 days)
Half-Life from Model Lake : 718.8 hours (29.95 days)
Removal In Wastewater Treatment:
Total removal: 6.71 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.89 percent
Total to Air: 0.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.63 44.8 1000
Water 23.2 900 1000
Soil 75 1.8e+003 1000
Sediment 0.174 8.1e+003 0
Persistence Time: 897 hr