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CAS Number: 68776-45-4
SMILES : CC1CC(CC2(C1=CC3C(C2)OC(=O)C3=C)C)O
CHEM : (3aR,5S,7S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9
a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
MOL FOR: C15 H20 O3
MOL WT : 248.32
------------------------------ 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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.1E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.14E-006 (Modified Grain method)
Subcooled liquid VP: 7.12E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.49E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2573
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 83.571 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.02E-009 atm-m3/mole (8.12E-004 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: 7.746E-012 atm-m3/mole (7.849E-007 Pa-m3/mole)
VP: 6.1E-008 mm Hg (source: MPBPVP)
WS: 2.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -6.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.224
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7783
Biowin2 (Non-Linear Model) : 0.9506
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7385 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6944 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6742
Biowin6 (MITI Non-Linear Model): 0.3828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2245
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): 9.49E-005 Pa (7.12E-007 mm Hg)
Log Koa (Koawin est ): 8.224
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0316
Octanol/air (Koa) model: 4.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.533
Mackay model : 0.717
Octanol/air (Koa) model: 0.00328
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 126.7951 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.012 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.625 (Junge-Pankow, Mackay avg)
0.00328 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 232.4 L/kg (MCI method)
Log Koc: 2.366 (MCI method)
Koc : 25.73 L/kg (Kow method)
Log Koc: 1.411 (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 = 0.813 (BCF = 6.494 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9872 days (HL = 0.103 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.710 (BCF = 5.131)
Log BAF Arnot-Gobas method (upper trophic) = 0.710 (BAF = 5.131)
log Kow used: 1.74 (estimated)
Volatilization from Water:
Henry LC: 8.02E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.15E+005 hours (4793 days)
Half-Life from Model Lake : 1.255E+006 hours (5.23E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 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 0.0408 1.24 1000
Water 18.8 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.252 8.1e+003 0
Persistence Time: 1.14e+003 hr