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CAS Num: 006931-54-0
SMILES : O(C1(C(CC2C3)C2(C)C)C3)C1
CHEM : Spiro bicyclo 3.1.1 heptane-2,2'-oxirane , 6,6-dimethyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 173.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 234 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 225.5
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 337.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-004 atm-m3/mole (2.28E+001 Pa-m3/mole)
Group Method: 2.03E-005 atm-m3/mole (2.06E+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: 1.555E-003 atm-m3/mole (1.575E+002 Pa-m3/mole)
VP: 1.75 mm Hg (source: MPBPVP)
WS: 226 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -2.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.986
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) : 0.5006
Biowin6 (MITI Non-Linear Model): 0.3888
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6499
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): 213 Pa (1.6 mm Hg)
Log Koa (Koawin est ): 4.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E-008
Octanol/air (Koa) model: 2.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.08E-007
Mackay model : 1.12E-006
Octanol/air (Koa) model: 1.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.4501 E-12 cm3/molecule-sec
Half-Life = 1.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.282 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.16E-007 (Junge-Pankow, Mackay avg)
1.9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 259.2 L/kg (MCI method)
Log Koc: 2.414 (MCI method)
Koc : 292.6 L/kg (Kow method)
Log Koc: 2.466 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 7.966E-002 L/mol-sec
Ka Half-Life at pH 7: 2.757 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.612 (BCF = 40.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0936 days (HL = 0.806 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.865 (BCF = 73.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.865 (BAF = 73.28)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 0.000225 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.47 hours
Half-Life from Model Lake : 152.2 hours (6.342 days)
Removal In Wastewater Treatment:
Total removal: 14.34 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.88 percent
Total to Air: 9.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.03 24.6 1000
Water 16.8 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.248 8.1e+003 0
Persistence Time: 721 hr