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CAS Number: 596-84-9
SMILES : CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C
CHEM : (3R,4aS,6aR,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,
9,10,10b-octahydro-1H-benzo[f]chromene
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ 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) = 6.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000187 (Modified Grain method)
VP (Pa, 25 deg C) : 0.025 (Modified Grain method)
Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)
: 0.144 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04131
log Kow used: 6.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.071584 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-003 atm-m3/mole (1.15E+002 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: 1.730E-003 atm-m3/mole (1.753E+002 Pa-m3/mole)
VP: 0.000187 mm Hg (source: MPBPVP)
WS: 0.0413 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.47 (KowWin est)
Log Kaw used: -1.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.802
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4738
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7001 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8051 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3035
Biowin6 (MITI Non-Linear Model): 0.0577
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1377
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): 0.144 Pa (0.00108 mm Hg)
Log Koa (Koawin est ): 7.802
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-005
Octanol/air (Koa) model: 1.56E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000752
Mackay model : 0.00166
Octanol/air (Koa) model: 0.00124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.7435 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.262 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00121 (Junge-Pankow, Mackay avg)
0.00124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.76E+004 L/kg (MCI method)
Log Koc: 4.760 (MCI method)
Koc : 2.59E+004 L/kg (Kow method)
Log Koc: 4.413 (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 = 3.938 (BCF = 8673 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3593 days (HL = 22.87 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.657 (BCF = 4541)
Log BAF Arnot-Gobas method (upper trophic) = 5.236 (BAF = 1.724e+005)
log Kow used: 6.47 (estimated)
Volatilization from Water:
Henry LC: 0.00114 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.615 hours
Half-Life from Model Lake : 171.4 hours (7.143 days)
Removal In Wastewater Treatment:
Total removal: 93.44 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.36 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0666 4.4 1000
Water 2.31 4.32e+003 1000
Soil 83.9 8.64e+003 1000
Sediment 13.7 3.89e+004 0
Persistence Time: 4.74e+003 hr