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CAS Number: 4584-23-0
SMILES : O(C1(CCC(=C2)C)C2)C1(C)C
CHEM : 1-Oxaspiro 2.5 oct-5-ene, 2,2,6-trimethyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 167 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 94.44
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 734.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.31E-004 atm-m3/mole (5.38E+001 Pa-m3/mole)
Group Method: 3.01E-005 atm-m3/mole (3.05E+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: 2.651E-003 atm-m3/mole (2.686E+002 Pa-m3/mole)
VP: 1.25 mm Hg (source: MPBPVP)
WS: 94.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -1.663 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.053
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0402
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4298 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3115 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4625
Biowin6 (MITI Non-Linear Model): 0.4056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7619
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): 153 Pa (1.15 mm Hg)
Log Koa (Koawin est ): 5.053
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-008
Octanol/air (Koa) model: 2.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-007
Mackay model : 1.57E-006
Octanol/air (Koa) model: 2.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.4267 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.331 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.14E-006 (Junge-Pankow, Mackay avg)
2.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 231.7 L/kg (MCI method)
Log Koc: 2.365 (MCI method)
Koc : 512.4 L/kg (Kow method)
Log Koc: 2.710 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.608E+000 L/mol-sec
Ka Half-Life at pH 7: 49.901 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.904 (BCF = 80.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2649 days (HL = 1.84 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.289 (BCF = 194.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.289 (BAF = 194.7)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 0.000531 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.62 hours
Half-Life from Model Lake : 132 hours (5.501 days)
Removal In Wastewater Treatment:
Total removal: 26.91 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 9.64 percent
Total to Air: 17.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0947 0.516 1000
Water 19.5 900 1000
Soil 80.1 1.8e+003 1000
Sediment 0.261 8.1e+003 0
Persistence Time: 517 hr