This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 35049-27-5
SMILES : CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O
CHEM : 1-[(1R,3aS,4R,7R,7aR)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7
,7a-octahydroinden-1-yl]ethanone
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00182 (Modified Grain method)
Subcooled liquid VP: 5.25E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 356.2
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 285.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-008 atm-m3/mole (1.07E-003 Pa-m3/mole)
Group Method: 1.31E-009 atm-m3/mole (1.33E-004 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: 1.198E-008 atm-m3/mole (1.213E-003 Pa-m3/mole)
VP: 1.36E-005 mm Hg (source: MPBPVP)
WS: 356 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -6.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.173
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4570
Biowin2 (Non-Linear Model) : 0.0723
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4378 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3282 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2680
Biowin6 (MITI Non-Linear Model): 0.0620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6964
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): 0.007 Pa (5.25E-005 mm Hg)
Log Koa (Koawin est ): 9.173
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000429
Octanol/air (Koa) model: 0.000366
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0152
Mackay model : 0.0331
Octanol/air (Koa) model: 0.0284
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5126 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.948 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0242 (Junge-Pankow, Mackay avg)
0.0284 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 174.4 L/kg (MCI method)
Log Koc: 2.241 (MCI method)
Koc : 183.5 L/kg (Kow method)
Log Koc: 2.264 (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 = 1.518 (BCF = 32.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1078 days (HL = 1.282 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.782 (BCF = 60.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.782 (BAF = 60.56)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 1.31E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.9E+005 hours (2.875E+004 days)
Half-Life from Model Lake : 7.528E+006 hours (3.137E+005 days)
Removal In Wastewater Treatment:
Total removal: 4.36 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.25 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0104 7.9 1000
Water 15.1 900 1000
Soil 84.7 1.8e+003 1000
Sediment 0.158 8.1e+003 0
Persistence Time: 1.66e+003 hr