SMILES : CCC1OCCC2(O1)CC(=CCC2C)C
CHEM : 2,4-Dioxaspiro[5.5]undec-8-ene, 3-ethyl-8,11(or 9,11)-dimethyl-
CAS NUM: 071566-53-5
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 270.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00835 (Modified Grain method)
Subcooled liquid VP: 0.0161 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.83
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 154.15 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.74E-004 atm-m3/mole
Group Method: 5.23E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.801E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -2.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.218
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2312
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5049 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3176
Biowin6 (MITI Non-Linear Model): 0.1036
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7001
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): 2.15 Pa (0.0161 mm Hg)
Log Koa (Koawin est ): 6.218
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-006
Octanol/air (Koa) model: 4.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.05E-005
Mackay model : 0.000112
Octanol/air (Koa) model: 3.24E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.4717 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.999 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 79.86
Log Koc: 1.902
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.437 (BCF = 273.7)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 0.000174 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.56 hours
Half-Life from Model Lake : 191 hours (7.958 days)
Removal In Wastewater Treatment:
Total removal: 37.62 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 32.07 percent
Total to Air: 5.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0321 0.485 1000
Water 11.9 900 1000
Soil 84.8 1.8e+003 1000
Sediment 3.3 8.1e+003 0
Persistence Time: 998 hr