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CAS Num: 068901-32-6
SMILES : O(C(OC1)C(C(C(=CC2C3C(C)C)C)C3)C2)C1
CHEM : 1,3-Dioxolane, 2-[6-methyl-8-(1-methylethyl)bicyclo[2.2.2]oct-5-en-2-
yl]-
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 296.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00181 (Modified Grain method)
VP (Pa, 25 deg C) : 0.242 (Modified Grain method)
Subcooled liquid VP: 0.0042 mm Hg (25 deg C, Mod-Grain method)
: 0.56 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.73
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.335 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-004 atm-m3/mole (1.37E+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: 1.190E-004 atm-m3/mole (1.206E+001 Pa-m3/mole)
VP: 0.00181 mm Hg (source: MPBPVP)
WS: 4.73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -2.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.678
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0597
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6595 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4873 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1098
Biowin6 (MITI Non-Linear Model): 0.0144
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4393
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): 0.56 Pa (0.0042 mm Hg)
Log Koa (Koawin est ): 6.678
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.36E-006
Octanol/air (Koa) model: 1.17E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000193
Mackay model : 0.000428
Octanol/air (Koa) model: 9.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.2325 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.068 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):
0.000311 (Junge-Pankow, Mackay avg)
9.36E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1297 L/kg (MCI method)
Log Koc: 3.113 (MCI method)
Koc : 1544 L/kg (Kow method)
Log Koc: 3.189 (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 = 2.583 (BCF = 382.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9072 days (HL = 8.076 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.167 (BCF = 1469)
Log BAF Arnot-Gobas method (upper trophic) = 3.196 (BAF = 1572)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 0.000135 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.236 hours
Half-Life from Model Lake : 218.8 hours (9.115 days)
Removal In Wastewater Treatment:
Total removal: 53.77 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 50.35 percent
Total to Air: 2.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0344 0.492 1000
Water 13.5 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.977 8.1e+003 0
Persistence Time: 946 hr