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CAS Number: 64236-38-0
SMILES : O=C2C=C1CCC(O)C(C1(CC2C(=C)C)C)C
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000205 (Modified Grain method)
Subcooled liquid VP: 9.71E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00129 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 129.9
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43.524 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.14E-009 atm-m3/mole (5.21E-004 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: 3.655E-009 atm-m3/mole (3.704E-004 Pa-m3/mole)
VP: 1.54E-006 mm Hg (source: MPBPVP)
WS: 130 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -6.677 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6176
Biowin2 (Non-Linear Model) : 0.2014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6067 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4634 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4778
Biowin6 (MITI Non-Linear Model): 0.1768
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4582
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): 0.00129 Pa (9.71E-006 mm Hg)
Log Koa (Koawin est ): 10.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00232
Octanol/air (Koa) model: 0.00255
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0772
Mackay model : 0.156
Octanol/air (Koa) model: 0.17
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 152.2601 E-12 cm3/molecule-sec
Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.843 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec
Half-Life = 0.490 Days (at 7E11 mol/cm3)
Half-Life = 11.766 Hrs
Fraction sorbed to airborne particulates (phi):
0.117 (Junge-Pankow, Mackay avg)
0.17 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 177.7 L/kg (MCI method)
Log Koc: 2.250 (MCI method)
Koc : 360.3 L/kg (Kow method)
Log Koc: 2.557 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.874 (BCF = 74.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3559 days (HL = 2.27 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.275 (BCF = 188.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.275 (BAF = 188.3)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 5.14E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.744E+005 hours (7266 days)
Half-Life from Model Lake : 1.902E+006 hours (7.927E+004 days)
Removal In Wastewater Treatment:
Total removal: 9.87 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.72 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 0.0275 1.47 1000
Water 17.5 900 1000
Soil 82.3 1.8e+003 1000
Sediment 0.186 8.1e+003 0
Persistence Time: 1.32e+003 hr