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CAS Number: 1686-14-2
SMILES : O(C1(C(CC2C3)C2(C)C)C)C13
CHEM : 3-Oxatricyclo 4.1.1.02,4 octane, 2,7,7-trimethyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 165.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 140 (Mean VP of Antoine & Grain methods)
BP (exp database): 185 deg C
VP (exp database): 8.18E-01 mm Hg (1.09E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 260.6
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 388 mg/L (25 deg C)
Exper. Ref: FICHAN,I ET AL. (1999)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 219.07 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-004 atm-m3/mole (2.28E+001 Pa-m3/mole)
Group Method: 3.38E-005 atm-m3/mole (3.42E+000 Pa-m3/mole)
Exper Database: 4.22E-04 atm-m3/mole (4.28E+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: 8.071E-004 atm-m3/mole (8.178E+001 Pa-m3/mole)
VP: 1.05 mm Hg (source: MPBPVP)
WS: 261 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -1.763 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0402
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4298 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3115 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4740
Biowin6 (MITI Non-Linear Model): 0.2620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4500
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): 109 Pa (0.818 mm Hg)
Log Koa (Koawin est ): 4.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.75E-008
Octanol/air (Koa) model: 1.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.94E-007
Mackay model : 2.2E-006
Octanol/air (Koa) model: 8.44E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5253 E-12 cm3/molecule-sec
Half-Life = 1.421 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.056 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.6E-006 (Junge-Pankow, Mackay avg)
8.44E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 229.4 L/kg (MCI method)
Log Koc: 2.361 (MCI method)
Koc : 264.2 L/kg (Kow method)
Log Koc: 2.422 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.214E+000 L/mol-sec
Ka Half-Life at pH 7: 36.240 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.563 (BCF = 36.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0510 days (HL = 0.8892 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.815 (BCF = 65.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.815 (BAF = 65.35)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 0.000422 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.971 hours
Half-Life from Model Lake : 135.9 hours (5.661 days)
Removal In Wastewater Treatment:
Total removal: 19.70 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 4.18 percent
Total to Air: 15.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.59 34.1 1000
Water 18.2 900 1000
Soil 78 1.8e+003 1000
Sediment 0.241 8.1e+003 0
Persistence Time: 584 hr