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CAS Num: 021280-29-5
SMILES : O=C(OC(C(C(CC1)(C)C)C2)(CC3)C1)C23C
CHEM : 3,8a-Ethano-8aH-1-benzopyran-2(3H)-one, hexahydro-3,5,5-trimethyl-
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ 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) = 3.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 319.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000154 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0205 (Modified Grain method)
Subcooled liquid VP: 0.000703 mm Hg (25 deg C, Mod-Grain method)
: 0.0937 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 51.92
log Kow used: 3.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.1741 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-004 atm-m3/mole (3.44E+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: 8.677E-007 atm-m3/mole (8.792E-002 Pa-m3/mole)
VP: 0.000154 mm Hg (source: MPBPVP)
WS: 51.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.29 (KowWin est)
Log Kaw used: -1.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2641
Biowin2 (Non-Linear Model) : 0.2247
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2117 (months )
Biowin4 (Primary Survey Model) : 3.2956 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7293
Biowin6 (MITI Non-Linear Model): 0.7500
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9141
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): 0.0937 Pa (0.000703 mm Hg)
Log Koa (Koawin est ): 5.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.2E-005
Octanol/air (Koa) model: 3.45E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00115
Mackay model : 0.00255
Octanol/air (Koa) model: 2.76E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5902 E-12 cm3/molecule-sec
Half-Life = 0.850 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.195 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00185 (Junge-Pankow, Mackay avg)
2.76E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1415 L/kg (MCI method)
Log Koc: 3.151 (MCI method)
Koc : 477.9 L/kg (Kow method)
Log Koc: 2.679 (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 = 1.837 (BCF = 68.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7790 days (HL = 0.1663 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.715 (BCF = 51.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.715 (BAF = 51.89)
log Kow used: 3.29 (estimated)
Volatilization from Water:
Henry LC: 0.000339 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.097 hours
Half-Life from Model Lake : 169.7 hours (7.072 days)
Removal In Wastewater Treatment:
Total removal: 20.86 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.32 percent
Total to Air: 12.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.963 20.4 1000
Water 9.07 1.44e+003 1000
Soil 89.1 2.88e+003 1000
Sediment 0.859 1.3e+004 0
Persistence Time: 1.29e+003 hr