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CAS Num: 023787-90-8
SMILES : O=C(C(C(CC1C2)(C(C3)(C)C)C2)C1(C)C)C3
CHEM : 2H-2,4a-Methanonaphthalen-8(5H)-one, 1,3,4,6,7,8a-hexahydro-1,1,5,5-t
etramethyl-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 282.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00259 (Modified Grain method)
VP (Pa, 25 deg C) : 0.346 (Modified Grain method)
Subcooled liquid VP: 0.00857 mm Hg (25 deg C, Mod-Grain method)
: 1.14 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.94
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.3302 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-004 atm-m3/mole (1.29E+001 Pa-m3/mole)
Group Method: 1.23E-005 atm-m3/mole (1.24E+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: 3.965E-005 atm-m3/mole (4.017E+000 Pa-m3/mole)
VP: 0.00259 mm Hg (source: MPBPVP)
WS: 18.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -2.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.095
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0977
Biowin2 (Non-Linear Model) : 0.0032
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0534 (months )
Biowin4 (Primary Survey Model) : 3.0473 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5023
Biowin6 (MITI Non-Linear Model): 0.3092
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3980
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): 1.14 Pa (0.00857 mm Hg)
Log Koa (Koawin est ): 6.095
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E-006
Octanol/air (Koa) model: 3.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.48E-005
Mackay model : 0.00021
Octanol/air (Koa) model: 2.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2861 E-12 cm3/molecule-sec
Half-Life = 0.948 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.373 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000152 (Junge-Pankow, Mackay avg)
2.44E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1917 L/kg (MCI method)
Log Koc: 3.283 (MCI method)
Koc : 1691 L/kg (Kow method)
Log Koc: 3.228 (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 = 2.184 (BCF = 152.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1294 days (HL = 1.347 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.492 (BCF = 310.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.492 (BAF = 310.7)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 1.23E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 72.18 hours (3.007 days)
Half-Life from Model Lake : 911.8 hours (37.99 days)
Removal In Wastewater Treatment:
Total removal: 22.67 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.88 percent
Total to Air: 0.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.549 22.7 1000
Water 13.4 1.44e+003 1000
Soil 84.3 2.88e+003 1000
Sediment 1.77 1.3e+004 0
Persistence Time: 1.6e+003 hr