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CAS Num: 001125-12-8
SMILES : O=C(C(C(C12C(C)C)C1)C)C2
CHEM : Bicyclo 3.1.0 hexan-3-one, 4-methyl-1-(1-methylethyl)-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 200.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.449 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 59.8 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 203 deg C
VP (exp database): 4.12E-01 mm Hg (5.49E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 407.7
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 501.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 1.58E-005 atm-m3/mole (1.60E+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: 2.206E-004 atm-m3/mole (2.235E+001 Pa-m3/mole)
VP: 0.449 mm Hg (source: MPBPVP)
WS: 408 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -2.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4980
Biowin2 (Non-Linear Model) : 0.2093
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4595
Biowin6 (MITI Non-Linear Model): 0.3860
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4557
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): 54.9 Pa (0.412 mm Hg)
Log Koa (Koawin est ): 5.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-008
Octanol/air (Koa) model: 3.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.97E-006
Mackay model : 4.37E-006
Octanol/air (Koa) model: 3.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1227 E-12 cm3/molecule-sec
Half-Life = 2.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.055 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.17E-006 (Junge-Pankow, Mackay avg)
3.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 131 L/kg (MCI method)
Log Koc: 2.117 (MCI method)
Koc : 385.9 L/kg (Kow method)
Log Koc: 2.586 (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 = 1.413 (BCF = 25.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1832 days (HL = 0.6559 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.603 (BCF = 40.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.603 (BAF = 40.1)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 1.58E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 46.98 hours (1.958 days)
Half-Life from Model Lake : 616 hours (25.67 days)
Removal In Wastewater Treatment:
Total removal: 4.44 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.48 percent
Total to Air: 0.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.74 50.1 1000
Water 22.4 900 1000
Soil 75.6 1.8e+003 1000
Sediment 0.185 8.1e+003 0
Persistence Time: 905 hr