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CAS Number: 73398-84-2
SMILES : CC1C2(CC3)CC(C3(C)C(=O)C)C(C)(C)C2CC1
CHEM : Ethanone, 1-(octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-yl
)-, [3R-(3,3a ,6 ,7 ,8a)]-
MOL FOR: C17 H28 O1
MOL WT : 248.41
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.158 (Modified Grain method)
Subcooled liquid VP: 0.00448 mm Hg (25 deg C, Mod-Grain method)
: 0.597 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.235
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3271 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.24E-004 atm-m3/mole (2.27E+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: 1.740E-004 atm-m3/mole (1.763E+001 Pa-m3/mole)
VP: 0.00119 mm Hg (source: MPBPVP)
WS: 2.23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -2.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0843
Biowin2 (Non-Linear Model) : 0.0021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9914 (months )
Biowin4 (Primary Survey Model) : 3.0068 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4317
Biowin6 (MITI Non-Linear Model): 0.1514
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4381
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): 0.597 Pa (0.00448 mm Hg)
Log Koa (Koawin est ): 6.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.02E-006
Octanol/air (Koa) model: 1.41E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000181
Mackay model : 0.000402
Octanol/air (Koa) model: 0.000112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4237 E-12 cm3/molecule-sec
Half-Life = 0.524 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.284 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000291 (Junge-Pankow, Mackay avg)
0.000112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5905 L/kg (MCI method)
Log Koc: 3.771 (MCI method)
Koc : 5389 L/kg (Kow method)
Log Koc: 3.731 (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 = 2.783 (BCF = 607.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5944 days (HL = 3.93 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.091 (BCF = 1232)
Log BAF Arnot-Gobas method (upper trophic) = 3.107 (BAF = 1280)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 0.000224 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.728 hours
Half-Life from Model Lake : 194.6 hours (8.11 days)
Removal In Wastewater Treatment:
Total removal: 68.50 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 64.97 percent
Total to Air: 2.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.491 12.6 1000
Water 8.21 1.44e+003 1000
Soil 87.7 2.88e+003 1000
Sediment 3.61 1.3e+004 0
Persistence Time: 1.53e+003 hr