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CAS Number: 94020-95-8
SMILES : CC1CCC2C1C3C(C3(C)C)CCC24CO4
CHEM : 1,1,7-trimethylspiro[2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]az
ulene-4,2'-oxirane]
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00983 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31 (Modified Grain method)
Subcooled liquid VP: 0.0233 mm Hg (25 deg C, Mod-Grain method)
: 3.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.143
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8291 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.15E+001 Pa-m3/mole)
Group Method: 2.28E-005 atm-m3/mole (2.31E+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: 9.068E-004 atm-m3/mole (9.189E+001 Pa-m3/mole)
VP: 0.00983 mm Hg (source: MPBPVP)
WS: 3.14 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -1.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0726
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2793 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2132 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3554
Biowin6 (MITI Non-Linear Model): 0.0723
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7312
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): 3.11 Pa (0.0233 mm Hg)
Log Koa (Koawin est ): 6.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-007
Octanol/air (Koa) model: 7.87E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-005
Mackay model : 7.72E-005
Octanol/air (Koa) model: 6.3E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.8962 E-12 cm3/molecule-sec
Half-Life = 0.770 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.236 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.61E-005 (Junge-Pankow, Mackay avg)
6.3E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4681 L/kg (MCI method)
Log Koc: 3.670 (MCI method)
Koc : 2824 L/kg (Kow method)
Log Koc: 3.451 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.849E-002 L/mol-sec
Ka Half-Life at pH 7: 11.877 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.786 (BCF = 611.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8732 days (HL = 7.468 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.280 (BCF = 1905)
Log BAF Arnot-Gobas method (upper trophic) = 3.331 (BAF = 2142)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 0.00041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.635 hours
Half-Life from Model Lake : 164.1 hours (6.838 days)
Removal In Wastewater Treatment:
Total removal: 69.96 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 64.57 percent
Total to Air: 4.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 18.5 1000
Water 10.4 900 1000
Soil 85.7 1.8e+003 1000
Sediment 2.8 8.1e+003 0
Persistence Time: 967 hr