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 Num: 000564-20-5
SMILES : O=C(OC(C1C(C(C(CC2)(C)C)C3)(C2)C)(C3)C)C1
CHEM : Naphtho 2,1-b furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, 3aR
-(3a.alpha.,5a.beta.,9a.alpha.,9b.beta.) -
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 341.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00429 (Modified Grain method)
Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)
: 0.0274 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.99
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4601 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.98E-004 atm-m3/mole (6.06E+001 Pa-m3/mole)
Group Method: 3.38E-005 atm-m3/mole (3.42E+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: 8.848E-007 atm-m3/mole (8.965E-002 Pa-m3/mole)
VP: 3.22E-005 mm Hg (source: MPBPVP)
WS: 12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -1.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2507
Biowin2 (Non-Linear Model) : 0.1629
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1497 (months )
Biowin4 (Primary Survey Model) : 3.2551 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6587
Biowin6 (MITI Non-Linear Model): 0.5445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9542
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): 0.0273 Pa (0.000205 mm Hg)
Log Koa (Koawin est ): 5.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00011
Octanol/air (Koa) model: 7.28E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00395
Mackay model : 0.0087
Octanol/air (Koa) model: 5.82E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.8828 E-12 cm3/molecule-sec
Half-Life = 0.770 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.245 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00633 (Junge-Pankow, Mackay avg)
5.82E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4157 L/kg (MCI method)
Log Koc: 3.619 (MCI method)
Koc : 987.6 L/kg (Kow method)
Log Koc: 2.995 (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 = 2.211 (BCF = 162.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4191 days (HL = 0.381 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.124 (BCF = 133.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.124 (BAF = 133.1)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.02 hours (1.209 days)
Half-Life from Model Lake : 449.3 hours (18.72 days)
Removal In Wastewater Treatment:
Total removal: 25.30 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.66 percent
Total to Air: 1.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.503 18.5 1000
Water 11.6 1.44e+003 1000
Soil 84.3 2.88e+003 1000
Sediment 3.54 1.3e+004 0
Persistence Time: 1.62e+003 hr