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CAS Num: 001139-30-6
SMILES : O(C1(CCC(C(C(CC2)=C)C3)C3(C)C)C)C12
CHEM : 5-Oxatricyclo 8.2.0.04,6 dodecane, 4,12,12-trimethyl-9-methylene-, 1
R-(1R*,4R*,6R*,10S*) -
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.01 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34 (Modified Grain method)
MP (exp database): 62-63 deg C
Subcooled liquid VP: 0.0222 mm Hg (25 deg C, Mod-Grain method)
: 2.97 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.21
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.626 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.18E-004 atm-m3/mole (8.28E+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: 1.312E-003 atm-m3/mole (1.329E+002 Pa-m3/mole)
VP: 0.01 mm Hg (source: MPBPVP)
WS: 2.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -1.476 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0726
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2793 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2132 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3429
Biowin6 (MITI Non-Linear Model): 0.0966
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9571
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): 2.96 Pa (0.0222 mm Hg)
Log Koa (Koawin est ): 6.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-006
Octanol/air (Koa) model: 5.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-005
Mackay model : 8.11E-005
Octanol/air (Koa) model: 4.78E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.4535 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.023 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):
5.88E-005 (Junge-Pankow, Mackay avg)
4.78E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3962 L/kg (MCI method)
Log Koc: 3.598 (MCI method)
Koc : 3551 L/kg (Kow method)
Log Koc: 3.550 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.159E+001 L/mol-sec
Ka Half-Life at pH 7: 6.919 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.905 (BCF = 802.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8856 days (HL = 7.685 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.339 (BCF = 2181)
Log BAF Arnot-Gobas method (upper trophic) = 3.417 (BAF = 2611)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.000818 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.577 hours
Half-Life from Model Lake : 152.6 hours (6.358 days)
Removal In Wastewater Treatment:
Total removal: 77.54 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 70.68 percent
Total to Air: 6.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.28 3.44 1000
Water 10.1 900 1000
Soil 87.4 1.8e+003 1000
Sediment 2.29 8.1e+003 0
Persistence Time: 902 hr