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CAS Number: 19377-95-8
SMILES : O=C(C(C1)(C)C)C(C2)(C(C)(C)C)C21C(C)(C)C
CHEM : BICYCLO[3.1.0]HEXAN-2-ONE, 1,5-BIS(1,1-DIMETHYLETHYL)-3,3-DIMETHYL-
MOL FOR: C16 H28 O1
MOL WT : 236.40
------------------------------ 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) = 5.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00688 (Modified Grain method)
VP (Pa, 25 deg C) : 0.917 (Modified Grain method)
Subcooled liquid VP: 0.0202 mm Hg (25 deg C, Mod-Grain method)
: 2.69 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7303
log Kow used: 5.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6386 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.83E-004 atm-m3/mole (3.88E+001 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: 2.930E-003 atm-m3/mole (2.969E+002 Pa-m3/mole)
VP: 0.00688 mm Hg (source: MPBPVP)
WS: 0.73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.37 (KowWin est)
Log Kaw used: -1.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.175
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2778
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5937 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7172 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5074
Biowin6 (MITI Non-Linear Model): 0.3011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1036
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): 2.69 Pa (0.0202 mm Hg)
Log Koa (Koawin est ): 7.175
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-006
Octanol/air (Koa) model: 3.67E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.02E-005
Mackay model : 8.91E-005
Octanol/air (Koa) model: 0.000294
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0215 E-12 cm3/molecule-sec
Half-Life = 2.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.47E-005 (Junge-Pankow, Mackay avg)
0.000294 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1933 L/kg (MCI method)
Log Koc: 3.286 (MCI method)
Koc : 1.233E+004 L/kg (Kow method)
Log Koc: 4.091 (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 = 3.209 (BCF = 1620 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6356 days (HL = 4.322 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.193 (BCF = 1558)
Log BAF Arnot-Gobas method (upper trophic) = 3.273 (BAF = 1876)
log Kow used: 5.37 (estimated)
Volatilization from Water:
Henry LC: 0.000383 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.919 hours
Half-Life from Model Lake : 171.7 hours (7.153 days)
Removal In Wastewater Treatment:
Total removal: 86.80 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.72 percent
Total to Air: 1.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.892 51.1 1000
Water 4.47 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 0.78 3.89e+004 0
Persistence Time: 2.96e+003 hr