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CAS Number: 24405-57-0
SMILES : CC1=CC(=O)CC2(C1(CC(CC2)C(=C)C)O)C
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.85E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00038 (Modified Grain method)
Subcooled liquid VP: 1.71E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00228 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 121.1
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61.318 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
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: 7.257E-009 atm-m3/mole (7.353E-004 Pa-m3/mole)
VP: 2.85E-006 mm Hg (source: MPBPVP)
WS: 121 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -6.677 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.057
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2750
Biowin2 (Non-Linear Model) : 0.0145
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2346 (months )
Biowin4 (Primary Survey Model) : 3.1805 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3791
Biowin6 (MITI Non-Linear Model): 0.1614
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1242
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): 0.00228 Pa (1.71E-005 mm Hg)
Log Koa (Koawin est ): 10.057
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00132
Octanol/air (Koa) model: 0.0028
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0454
Mackay model : 0.0952
Octanol/air (Koa) model: 0.183
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.1775 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.909 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):
0.0703 (Junge-Pankow, Mackay avg)
0.183 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 162.3 L/kg (MCI method)
Log Koc: 2.210 (MCI method)
Koc : 379.2 L/kg (Kow method)
Log Koc: 2.579 (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 = 1.897 (BCF = 78.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2012 days (HL = 1.589 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.265 (BCF = 184.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.265 (BAF = 184.1)
log Kow used: 3.38 (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: 10.58 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.41 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 0.0193 1.57 1000
Water 15.7 1.44e+003 1000
Soil 84.1 2.88e+003 1000
Sediment 0.163 1.3e+004 0
Persistence Time: 1.92e+003 hr