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CAS Number: 23747-14-0
SMILES : O=C1C=C2C3(C(C1)(C)C)CC(C2(C)C)CC3
CHEM : 7H-2,4a-Methanonaphthalen-7-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetram
ethyl-
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00171 (Modified Grain method)
VP (Pa, 25 deg C) : 0.228 (Modified Grain method)
Subcooled liquid VP: 0.0066 mm Hg (25 deg C, Mod-Grain method)
: 0.879 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.02
log Kow used: 4.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2604 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 : 7.04E-005 atm-m3/mole (7.14E+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: 3.773E-005 atm-m3/mole (3.823E+000 Pa-m3/mole)
VP: 0.00171 mm Hg (source: MPBPVP)
WS: 13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.02 (KowWin est)
Log Kaw used: -2.541 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.561
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0986
Biowin2 (Non-Linear Model) : 0.0033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0578 (months )
Biowin4 (Primary Survey Model) : 3.0502 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4823
Biowin6 (MITI Non-Linear Model): 0.3048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3909
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): 0.88 Pa (0.0066 mm Hg)
Log Koa (Koawin est ): 6.561
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.41E-006
Octanol/air (Koa) model: 8.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000123
Mackay model : 0.000273
Octanol/air (Koa) model: 7.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.6069 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.535 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000198 (Junge-Pankow, Mackay avg)
7.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1878 L/kg (MCI method)
Log Koc: 3.274 (MCI method)
Koc : 2209 L/kg (Kow method)
Log Koc: 3.344 (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 = 2.318 (BCF = 207.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1870 days (HL = 1.538 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.609 (BCF = 406.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.609 (BAF = 406.7)
log Kow used: 4.02 (estimated)
Volatilization from Water:
Henry LC: 7.04E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.8 hours
Half-Life from Model Lake : 274.4 hours (11.43 days)
Removal In Wastewater Treatment:
Total removal: 33.02 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.24 percent
Total to Air: 2.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.12 3.01 1000
Water 11.1 1.44e+003 1000
Soil 87.4 2.88e+003 1000
Sediment 1.43 1.3e+004 0
Persistence Time: 1.5e+003 hr