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CAS Num: 079893-63-3
SMILES : CCC2=CCCC(C21OC(C)C=C1)(C)C
CHEM : 1-Oxaspiro[4.5]deca-3,6-diene, 6-ethyl-2,10,10-trimethyl-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 257.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0173 (Modified Grain method)
VP (Pa, 25 deg C) : 2.31 (Modified Grain method)
Subcooled liquid VP: 0.0301 mm Hg (25 deg C, Mod-Grain method)
: 4.02 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.915
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.329 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.59E-003 atm-m3/mole (4.65E+002 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: 2.453E-003 atm-m3/mole (2.485E+002 Pa-m3/mole)
VP: 0.0173 mm Hg (source: MPBPVP)
WS: 1.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: -0.727 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.797
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0659
Biowin2 (Non-Linear Model) : 0.0011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3103 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2334 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3565
Biowin6 (MITI Non-Linear Model): 0.1414
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8031
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): 4.01 Pa (0.0301 mm Hg)
Log Koa (Koawin est ): 5.797
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.48E-007
Octanol/air (Koa) model: 1.54E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.7E-005
Mackay model : 5.98E-005
Octanol/air (Koa) model: 1.23E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.0388 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.828 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
4.34E-005 (Junge-Pankow, Mackay avg)
1.23E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2433 L/kg (MCI method)
Log Koc: 3.386 (MCI method)
Koc : 4354 L/kg (Kow method)
Log Koc: 3.639 (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 = 3.009 (BCF = 1022 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0246 days (HL = 10.58 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.468 (BCF = 2939)
Log BAF Arnot-Gobas method (upper trophic) = 3.640 (BAF = 4370)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 0.00459 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.649 hours
Half-Life from Model Lake : 138.4 hours (5.768 days)
Removal In Wastewater Treatment:
Total removal: 86.72 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 68.84 percent
Total to Air: 17.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.186 1.09 1000
Water 14.4 900 1000
Soil 83.4 1.8e+003 1000
Sediment 1.98 8.1e+003 0
Persistence Time: 564 hr