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CAS Number: 65416-59-3
SMILES : CC1CCC2(O1)C(=C)C=CCC2(C)C
CHEM : 2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]dec-8-ene
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 234.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0693 (Modified Grain method)
VP (Pa, 25 deg C) : 9.25 (Modified Grain method)
Subcooled liquid VP: 0.0921 mm Hg (25 deg C, Mod-Grain method)
: 12.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.082
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.407 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 : 3.00E-004 atm-m3/mole (3.04E+001 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: 3.450E-003 atm-m3/mole (3.496E+002 Pa-m3/mole)
VP: 0.0693 mm Hg (source: MPBPVP)
WS: 5.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -1.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.561
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0592
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3413 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2537 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3744
Biowin6 (MITI Non-Linear Model): 0.1704
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9430
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): 12.3 Pa (0.0921 mm Hg)
Log Koa (Koawin est ): 6.561
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E-007
Octanol/air (Koa) model: 8.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.82E-006
Mackay model : 1.95E-005
Octanol/air (Koa) model: 7.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.4441 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.820 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
1.42E-005 (Junge-Pankow, Mackay avg)
7.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1275 L/kg (MCI method)
Log Koc: 3.106 (MCI method)
Koc : 2550 L/kg (Kow method)
Log Koc: 3.407 (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 = 2.737 (BCF = 546.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8596 days (HL = 7.238 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.246 (BCF = 1763)
Log BAF Arnot-Gobas method (upper trophic) = 3.288 (BAF = 1939)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 0.0003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.121 hours
Half-Life from Model Lake : 161.2 hours (6.718 days)
Removal In Wastewater Treatment:
Total removal: 66.07 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 61.30 percent
Total to Air: 4.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.103 1.25 1000
Water 12.2 900 1000
Soil 86.8 1.8e+003 1000
Sediment 0.868 8.1e+003 0
Persistence Time: 884 hr