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CAS Number: 61248-42-8
SMILES : CC(=C)C1CCC2(CCC(C3(C2(C1)O3)C)O)C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00295 (Modified Grain method)
Subcooled liquid VP: 9.44E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0126 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 112.6
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 177.03 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.99E-008 atm-m3/mole (3.03E-003 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: 6.104E-008 atm-m3/mole (6.185E-003 Pa-m3/mole)
VP: 2.21E-005 mm Hg (source: MPBPVP)
WS: 113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -5.913 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.313
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1054
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1918 (months )
Biowin4 (Primary Survey Model) : 3.1661 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5116
Biowin6 (MITI Non-Linear Model): 0.2378
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1980
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): 0.0126 Pa (9.44E-005 mm Hg)
Log Koa (Koawin est ): 9.313
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000238
Octanol/air (Koa) model: 0.000505
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00854
Mackay model : 0.0187
Octanol/air (Koa) model: 0.0388
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.1583 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.363 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):
0.0136 (Junge-Pankow, Mackay avg)
0.0388 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 316.7 L/kg (MCI method)
Log Koc: 2.501 (MCI method)
Koc : 201.2 L/kg (Kow method)
Log Koc: 2.304 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 8.228E-001 L/mol-sec
Ka Half-Life at pH 7: 97.497 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.913 (BCF = 81.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0103 days (HL = 1.024 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.218 (BCF = 165.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.218 (BAF = 165.2)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 2.99E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.011E+004 hours (1254 days)
Half-Life from Model Lake : 3.286E+005 hours (1.369E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0515 2.44 1000
Water 15.1 1.44e+003 1000
Soil 84.5 2.88e+003 1000
Sediment 0.292 1.3e+004 0
Persistence Time: 1.73e+003 hr