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CAS Num: 000286-99-7
SMILES : C1OC1CCCCCCCCC=C
CHEM : 13-Oxabicyclo[10.1.0]tridecane
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 4.66
Log Kow (Exper. database match) = 4.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 231.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.111 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.198
log Kow used: 4.70 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1042 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-003 atm-m3/mole (1.54E+002 Pa-m3/mole)
Group Method: 8.68E-004 atm-m3/mole (8.79E+001 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: 5.123E-003 atm-m3/mole (5.190E+002 Pa-m3/mole)
VP: 0.111 mm Hg (source: MPBPVP)
WS: 5.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (exp database)
Log Kaw used: -1.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.907
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3134
Biowin2 (Non-Linear Model) : 0.0470
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7876 (weeks )
Biowin4 (Primary Survey Model) : 3.5750 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6173
Biowin6 (MITI Non-Linear Model): 0.6866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4856
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 14 Pa (0.105 mm Hg)
Log Koa (Koawin est ): 5.907
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-007
Octanol/air (Koa) model: 1.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-006
Mackay model : 1.71E-005
Octanol/air (Koa) model: 1.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.8384 E-12 cm3/molecule-sec
Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.392 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.24E-005 (Junge-Pankow, Mackay avg)
1.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1205 L/kg (MCI method)
Log Koc: 3.081 (MCI method)
Koc : 2718 L/kg (Kow method)
Log Koc: 3.434 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.232E-001 L/mol-sec
Ka Half-Life at pH 7: 1.783 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.394 (BCF = 24.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0156 days (HL = 1.037 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.603 (BCF = 400.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.604 (BAF = 401.7)
log Kow used: 4.70 (expkow database)
Volatilization from Water:
Henry LC: 0.00152 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.898 hours
Half-Life from Model Lake : 133.9 hours (5.58 days)
Removal In Wastewater Treatment:
Total removal: 73.86 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 59.37 percent
Total to Air: 14.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 5.24 1000
Water 18.7 360 1000
Soil 79.5 720 1000
Sediment 0.775 3.24e+003 0
Persistence Time: 354 hr