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CAS Number: 94400-98-3
SMILES : CC1CC(C2=C(C1(C)C)CC3(C(C2)O3)C)(C)C
CHEM : (1aR,4S,7aS)-1a,3,3,4,6,6-hexamethyl-4,5,7,7a-tetrahydro-2H-naphtho[2
,3-b]oxirene
MOL FOR: C16 H26 O1
MOL WT : 234.39
------------------------------ 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) = 5.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0047 (Modified Grain method)
VP (Pa, 25 deg C) : 0.626 (Modified Grain method)
Subcooled liquid VP: 0.0137 mm Hg (25 deg C, Mod-Grain method)
: 1.83 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4062
log Kow used: 5.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.853 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-003 atm-m3/mole (1.53E+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: 3.568E-003 atm-m3/mole (3.616E+002 Pa-m3/mole)
VP: 0.0047 mm Hg (source: MPBPVP)
WS: 0.406 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (KowWin est)
Log Kaw used: -1.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2632
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0362 (months )
Biowin4 (Primary Survey Model) : 3.0395 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3057
Biowin6 (MITI Non-Linear Model): 0.0702
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1824
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): 1.83 Pa (0.0137 mm Hg)
Log Koa (Koawin est ): 6.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64E-006
Octanol/air (Koa) model: 1.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.93E-005
Mackay model : 0.000131
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.9164 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.088 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
9.53E-005 (Junge-Pankow, Mackay avg)
0.000152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5311 L/kg (MCI method)
Log Koc: 3.725 (MCI method)
Koc : 9468 L/kg (Kow method)
Log Koc: 3.976 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 9.833E-001 L/mol-sec
Ka Half-Life at pH 7: 81.583 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.415 (BCF = 2599 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1214 days (HL = 13.22 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.602 (BCF = 4000)
Log BAF Arnot-Gobas method (upper trophic) = 4.186 (BAF = 1.533e+004)
log Kow used: 5.68 (estimated)
Volatilization from Water:
Henry LC: 0.00151 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.156 hours
Half-Life from Model Lake : 151.9 hours (6.329 days)
Removal In Wastewater Treatment:
Total removal: 90.70 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 87.64 percent
Total to Air: 2.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0889 1.37 1000
Water 7.32 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 2.82 1.3e+004 0
Persistence Time: 1.28e+003 hr