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CAS Num: 001506-02-1
SMILES : O=C(c(c(cc(c1C(CC2C)(C)C)C2(C)C)C)c1)C
CHEM : Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl
)-
MOL FOR: C18 H26 O1
MOL WT : 258.41
------------------------------ 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) = 6.35
Log Kow (Exper. database match) = 5.70
Exper. Ref: BALK,F & FORD,RA (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 331.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000189 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0252 (Modified Grain method)
MP (exp database): 54.5 deg C
VP (exp database): 5.12E-04 mm Hg (6.83E-002 Pa) at 0 deg C
Subcooled liquid VP: 0.000354 mm Hg (25 deg C, Mod-Grain method)
: 0.0471 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2879
log Kow used: 5.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.25 mg/L ( deg C)
Exper. Ref: BALK,F & FORD,RA (1999)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.36931 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-005 atm-m3/mole (4.28E+000 Pa-m3/mole)
Group Method: 1.09E-005 atm-m3/mole (1.11E+000 Pa-m3/mole)
Exper Database: 1.39E-04 atm-m3/mole (1.41E+001 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: 2.232E-004 atm-m3/mole (2.262E+001 Pa-m3/mole)
VP: 0.000189 mm Hg (source: MPBPVP)
WS: 0.288 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.70 (exp database)
Log Kaw used: -2.245 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.945
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3182
Biowin2 (Non-Linear Model) : 0.0183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1066 (months )
Biowin4 (Primary Survey Model) : 3.0773 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2889
Biowin6 (MITI Non-Linear Model): 0.0737
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3449
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): 0.0472 Pa (0.000354 mm Hg)
Log Koa (Koawin est ): 7.945
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E-005
Octanol/air (Koa) model: 2.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00229
Mackay model : 0.00506
Octanol/air (Koa) model: 0.00173
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.6867 E-12 cm3/molecule-sec
Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.257 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00367 (Junge-Pankow, Mackay avg)
0.00173 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8678 L/kg (MCI method)
Log Koc: 3.938 (MCI method)
Koc : 1.877E+004 L/kg (Kow method)
Log Koc: 4.274 (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 = 2.843 (BCF = 696.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0482 days (HL = 11.17 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.544 (BCF = 3496)
Log BAF Arnot-Gobas method (upper trophic) = 4.058 (BAF = 1.142e+004)
log Kow used: 5.70 (expkow database)
Volatilization from Water:
Henry LC: 0.000139 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.411 hours
Half-Life from Model Lake : 226.6 hours (9.44 days)
Removal In Wastewater Treatment:
Total removal: 90.40 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.37 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.494 14.5 1000
Water 8.78 1.44e+003 1000
Soil 85.1 2.88e+003 1000
Sediment 5.63 1.3e+004 0
Persistence Time: 1.6e+003 hr