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CAS Num: 064165-57-7
SMILES : O(CC(CCC=C1)(C1)CO2)C2CC
CHEM : 2,4-Dioxaspiro 5.5 undec-8-ene, 3-ethyl-
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 242.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0545 (Modified Grain method)
VP (Pa, 25 deg C) : 7.27 (Modified Grain method)
Subcooled liquid VP: 0.0632 mm Hg (25 deg C, Mod-Grain method)
: 8.43 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 118.7
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 924.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.34E-005 atm-m3/mole (8.45E+000 Pa-m3/mole)
Group Method: 2.34E-006 atm-m3/mole (2.37E-001 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: 1.101E-004 atm-m3/mole (1.116E+001 Pa-m3/mole)
VP: 0.0545 mm Hg (source: MPBPVP)
WS: 119 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -2.467 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.577
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2179
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4137
Biowin6 (MITI Non-Linear Model): 0.2705
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7739
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): 8.43 Pa (0.0632 mm Hg)
Log Koa (Koawin est ): 5.577
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.56E-007
Octanol/air (Koa) model: 9.27E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-005
Mackay model : 2.85E-005
Octanol/air (Koa) model: 7.41E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1759 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
2.07E-005 (Junge-Pankow, Mackay avg)
7.41E-006 (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 : 291.2 L/kg (Kow method)
Log Koc: 2.464 (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 = 1.719 (BCF = 52.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2148 days (HL = 1.64 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.057 (BCF = 114.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.057 (BAF = 114.1)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 8.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.86 hours
Half-Life from Model Lake : 231.6 hours (9.651 days)
Removal In Wastewater Treatment:
Total removal: 10.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.46 percent
Total to Air: 3.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0876 0.948 1000
Water 20.4 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.184 8.1e+003 0
Persistence Time: 760 hr