This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000080-57-9
SMILES : O=C(C=C(C)C12)C(C2)C1(C)C
CHEM : BICYCLO[3.1.1]HEPT-3-EN-2-ONE, 4,6,6-TRIMETHYL-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.21
Log Kow (Exper. database match) = 2.23
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 215.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.136 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.2 (Mean VP of Antoine & Grain methods)
MP (exp database): 9.8 deg C
BP (exp database): 227.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 943.4
log Kow used: 2.23 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.518 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.87E-005 atm-m3/mole (3.93E+000 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: 2.849E-005 atm-m3/mole (2.887E+000 Pa-m3/mole)
VP: 0.136 mm Hg (source: MPBPVP)
WS: 943 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.23 (exp database)
Log Kaw used: -2.801 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.031
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4989
Biowin2 (Non-Linear Model) : 0.2141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6326 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4553 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5026
Biowin6 (MITI Non-Linear Model): 0.3742
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2434
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): 17.2 Pa (0.129 mm Hg)
Log Koa (Koawin est ): 5.031
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-007
Octanol/air (Koa) model: 2.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-006
Mackay model : 1.4E-005
Octanol/air (Koa) model: 2.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.3732 E-12 cm3/molecule-sec
Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.577 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1.01E-005 (Junge-Pankow, Mackay avg)
2.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 124.1 L/kg (MCI method)
Log Koc: 2.094 (MCI method)
Koc : 226 L/kg (Kow method)
Log Koc: 2.354 (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 v3.00):
Log BCF from regression-based method = 1.138 (BCF = 13.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1121 days (HL = 0.7725 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.245 (BCF = 17.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.245 (BAF = 17.59)
log Kow used: 2.23 (expkow database)
Volatilization from Water:
Henry LC: 3.87E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 19.79 hours
Half-Life from Model Lake : 318.7 hours (13.28 days)
Removal In Wastewater Treatment:
Total removal: 4.53 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 percent
Total to Air: 2.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.128 1.71 1000
Water 22.1 900 1000
Soil 77.6 1.8e+003 1000
Sediment 0.175 8.1e+003 0
Persistence Time: 819 hr