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CAS Number: 17015-43-9
SMILES : CC1=C2C(=O)c3c(CC2(C(CC1)O)C)occ3C
CHEM :
MOL FOR: C15 H18 O3
MOL WT : 246.31
------------------------------ 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 365.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 134.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.91E-005 (Modified Grain method)
Subcooled liquid VP: 1.82E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000243 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 71.19
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 218.42 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.02E-010 atm-m3/mole (4.08E-005 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: 6.556E-010 atm-m3/mole (6.642E-005 Pa-m3/mole)
VP: 1.44E-007 mm Hg (source: MPBPVP)
WS: 71.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -7.784 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7213
Biowin2 (Non-Linear Model) : 0.4030
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4305 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3091 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3726
Biowin6 (MITI Non-Linear Model): 0.1593
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7060
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): 0.000243 Pa (1.82E-006 mm Hg)
Log Koa (Koawin est ): 11.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0124
Octanol/air (Koa) model: 0.0555
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.309
Mackay model : 0.497
Octanol/air (Koa) model: 0.816
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 170.4861 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.753 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.403 (Junge-Pankow, Mackay avg)
0.816 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 360.5 L/kg (MCI method)
Log Koc: 2.557 (MCI method)
Koc : 483 L/kg (Kow method)
Log Koc: 2.684 (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 = 1.440 (BCF = 27.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4257 days (HL = 0.3753 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.053 (BCF = 112.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.053 (BAF = 112.9)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 4.02E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.286E+006 hours (9.524E+004 days)
Half-Life from Model Lake : 2.494E+007 hours (1.039E+006 days)
Removal In Wastewater Treatment:
Total removal: 14.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 0.00428 1.07 1000
Water 13.6 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.275 8.1e+003 0
Persistence Time: 1.66e+003 hr