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CAS Number: 13786-79-3
SMILES : O(C1(CCC=C(CCC=C(CC2)C)C)C)C12
CHEM : 13-Oxabicyclo[10.1.0]trideca-4,8-diene, 1,5,9-trimethyl-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00254 (Modified Grain method)
VP (Pa, 25 deg C) : 0.338 (Modified Grain method)
Subcooled liquid VP: 0.00598 mm Hg (25 deg C, Mod-Grain method)
: 0.797 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.443
log Kow used: 5.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.586 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-003 atm-m3/mole (2.30E+002 Pa-m3/mole)
Group Method: 7.22E-005 atm-m3/mole (7.31E+000 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: 1.662E-003 atm-m3/mole (1.684E+002 Pa-m3/mole)
VP: 0.00254 mm Hg (source: MPBPVP)
WS: 0.443 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.72 (KowWin est)
Log Kaw used: -1.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.752
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1113
Biowin2 (Non-Linear Model) : 0.0051
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4914 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3666 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2701
Biowin6 (MITI Non-Linear Model): 0.1054
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8218
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): 0.797 Pa (0.00598 mm Hg)
Log Koa (Koawin est ): 6.752
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E-006
Octanol/air (Koa) model: 1.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000136
Mackay model : 0.000301
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 185.5961 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.692 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000218 (Junge-Pankow, Mackay avg)
0.000111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4899 L/kg (MCI method)
Log Koc: 3.690 (MCI method)
Koc : 9963 L/kg (Kow method)
Log Koc: 3.998 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.050E+001 L/mol-sec
Ka Half-Life at pH 7: 7.640 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.444 (BCF = 2779 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5063 days (HL = 32.08 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.871 (BCF = 7424)
Log BAF Arnot-Gobas method (upper trophic) = 4.941 (BAF = 8.725e+004)
log Kow used: 5.72 (estimated)
Volatilization from Water:
Henry LC: 0.00227 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.898 hours
Half-Life from Model Lake : 145.2 hours (6.049 days)
Removal In Wastewater Treatment:
Total removal: 91.18 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 87.39 percent
Total to Air: 3.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.026 0.26 1000
Water 10.2 900 1000
Soil 86.9 1.8e+003 1000
Sediment 2.82 8.1e+003 0
Persistence Time: 823 hr