SMILES : O=C(C(CC1C2)(C2)C)C1(C)C
CHEM : Bicyclo 2.2.1 heptan-2-one, 1,3,3-trimethyl-, (1R)-
CAS NUM: 004695-62-9
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.04
Log Kow (Exper. database match) = 3.52
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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): 0.721 (Mean VP of Antoine & Grain methods)
MP (exp database): 5 deg C
BP (exp database): 193 deg C
VP (exp database): 8.17E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 73.14
log Kow used: 3.52 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2150 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 706.1 mg/L
Wat Sol (Exper. database match) = 2150.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.00E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.975E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (exp database)
Log Kaw used: -2.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.063
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): 109 Pa (0.817 mm Hg)
Log Koa (Koawin est ): 6.063
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.75E-008
Octanol/air (Koa) model: 2.84E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.95E-007
Mackay model : 2.2E-006
Octanol/air (Koa) model: 2.27E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8867 E-12 cm3/molecule-sec
Half-Life = 0.900 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.798 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 104
Log Koc: 2.017
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 = 2.010 (BCF = 102.4)
log Kow used: 3.52 (expkow database)
Volatilization from Water:
Henry LC: 7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 19.09 hours
Half-Life from Model Lake : 229.8 hours (9.574 days)
Removal In Wastewater Treatment:
Total removal: 16.38 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.09 percent
Total to Air: 3.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.999 21.6 1000
Water 14.8 900 1000
Soil 83.1 1.8e+003 1000
Sediment 1.12 8.1e+003 0
Persistence Time: 997 hr