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CAS Num: 078649-62-4
SMILES : CCCCC1OC2(CCCC2)OC1
CHEM : 1,4-Dioxaspiro[4.4]nonane, 2-butyl-
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0696 (Modified Grain method)
VP (Pa, 25 deg C) : 9.29 (Modified Grain method)
Subcooled liquid VP: 0.0833 mm Hg (25 deg C, Mod-Grain method)
: 11.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.01
log Kow used: 4.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 141.79 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.49E-005 atm-m3/mole (9.61E+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: 8.878E-004 atm-m3/mole (8.995E+001 Pa-m3/mole)
VP: 0.0696 mm Hg (source: MPBPVP)
WS: 19 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.03 (KowWin est)
Log Kaw used: -2.411 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.441
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1104
Biowin2 (Non-Linear Model) : 0.0017
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8608 (weeks )
Biowin4 (Primary Survey Model) : 3.6780 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4942
Biowin6 (MITI Non-Linear Model): 0.4382
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8926
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): 11.1 Pa (0.0833 mm Hg)
Log Koa (Koawin est ): 6.441
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.7E-007
Octanol/air (Koa) model: 6.78E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.76E-006
Mackay model : 2.16E-005
Octanol/air (Koa) model: 5.42E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.0409 E-12 cm3/molecule-sec
Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.747 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.57E-005 (Junge-Pankow, Mackay avg)
5.42E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 146.2 L/kg (MCI method)
Log Koc: 2.165 (MCI method)
Koc : 939.8 L/kg (Kow method)
Log Koc: 2.973 (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 = 2.325 (BCF = 211.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3771 days (HL = 2.383 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.722 (BCF = 527.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.724 (BAF = 529.2)
log Kow used: 4.03 (estimated)
Volatilization from Water:
Henry LC: 9.49E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.76 hours
Half-Life from Model Lake : 220.3 hours (9.179 days)
Removal In Wastewater Treatment:
Total removal: 34.08 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.58 percent
Total to Air: 3.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.32 9.49 1000
Water 24.7 360 1000
Soil 73.8 720 1000
Sediment 0.187 3.24e+003 0
Persistence Time: 396 hr