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CAS Num: 006413-26-9
SMILES : O(C(OC(C1)C)(CCCC2)C2)C1
CHEM : 1,5-Dioxaspiro 5.5 undecane, 2-methyl-
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 221.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.185 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 58.36
log Kow used: 3.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1165.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.15E-005 atm-m3/mole (7.24E+000 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: 7.101E-004 atm-m3/mole (7.195E+001 Pa-m3/mole)
VP: 0.185 mm Hg (source: MPBPVP)
WS: 58.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.54 (KowWin est)
Log Kaw used: -2.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.074
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2122
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4292 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4271
Biowin6 (MITI Non-Linear Model): 0.3410
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8929
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): 23.1 Pa (0.173 mm Hg)
Log Koa (Koawin est ): 6.074
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-007
Octanol/air (Koa) model: 2.91E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.7E-006
Mackay model : 1.04E-005
Octanol/air (Koa) model: 2.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.0327 E-12 cm3/molecule-sec
Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.375 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.55E-006 (Junge-Pankow, Mackay avg)
2.33E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 76.62 L/kg (MCI method)
Log Koc: 1.884 (MCI method)
Koc : 503.5 L/kg (Kow method)
Log Koc: 2.702 (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 = 2.001 (BCF = 100.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3480 days (HL = 2.228 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.419 (BCF = 262.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.420 (BAF = 262.9)
log Kow used: 3.54 (estimated)
Volatilization from Water:
Henry LC: 7.15E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.02 hours
Half-Life from Model Lake : 240.5 hours (10.02 days)
Removal In Wastewater Treatment:
Total removal: 16.89 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.55 percent
Total to Air: 3.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.663 6.75 1000
Water 24.9 900 1000
Soil 74.3 1.8e+003 1000
Sediment 0.139 8.1e+003 0
Persistence Time: 678 hr