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CAS Number: 30483-86-4
SMILES : CC1OC2(OC(C)CC2)CC1
CHEM : 1,6-DIOXASPIRO[4,4]NONANE, 2,7-DIMETHYL-
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 2.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 192.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.738 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 98.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 205.6
log Kow used: 2.97 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5.56e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1486 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.78E-006 atm-m3/mole (6.87E-001 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: 7.379E-004 atm-m3/mole (7.477E+001 Pa-m3/mole)
VP: 0.738 mm Hg (source: MPBPVP)
WS: 206 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (KowWin est)
Log Kaw used: -3.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.527
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2055
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4494 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4225
Biowin6 (MITI Non-Linear Model): 0.2547
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5729
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): 90.1 Pa (0.676 mm Hg)
Log Koa (Koawin est ): 6.527
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.33E-008
Octanol/air (Koa) model: 8.26E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-006
Mackay model : 2.66E-006
Octanol/air (Koa) model: 6.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.9214 E-12 cm3/molecule-sec
Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.952 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.93E-006 (Junge-Pankow, Mackay avg)
6.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.01 L/kg (MCI method)
Log Koc: 1.568 (MCI method)
Koc : 243.6 L/kg (Kow method)
Log Koc: 2.387 (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 = 1.629 (BCF = 42.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1794 days (HL = 1.511 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.937 (BCF = 86.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.937 (BAF = 86.52)
log Kow used: 2.97 (estimated)
Volatilization from Water:
Henry LC: 6.78E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 109.2 hours (4.55 days)
Half-Life from Model Lake : 1296 hours (54.01 days)
Removal In Wastewater Treatment:
Total removal: 5.80 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.31 percent
Total to Air: 0.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.627 9.9 1000
Water 31.9 900 1000
Soil 67.3 1.8e+003 1000
Sediment 0.117 8.1e+003 0
Persistence Time: 754 hr