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CAS Number: 114927-19-4
SMILES : CC1CC(=O)C2(C3C1CCC(C3C(C2=C)O)(C)O)O
CHEM :
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ 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) = 1.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.11E-007 (Modified Grain method)
Subcooled liquid VP: 3.82E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.09E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1677
log Kow used: 1.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9210 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-008 atm-m3/mole (2.37E-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: 3.323E-013 atm-m3/mole (3.367E-008 Pa-m3/mole)
VP: 1.59E-009 mm Hg (source: MPBPVP)
WS: 1.68E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.24 (KowWin est)
Log Kaw used: -6.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.261
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4184
Biowin2 (Non-Linear Model) : 0.0278
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3238 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2638 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4685
Biowin6 (MITI Non-Linear Model): 0.0855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5605
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): 5.09E-006 Pa (3.82E-008 mm Hg)
Log Koa (Koawin est ): 7.261
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.589
Octanol/air (Koa) model: 4.48E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.955
Mackay model : 0.979
Octanol/air (Koa) model: 0.000358
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.8694 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.397 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.967 (Junge-Pankow, Mackay avg)
0.000358 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.71 L/kg (MCI method)
Log Koc: 1.375 (MCI method)
Koc : 9.631 L/kg (Kow method)
Log Koc: 0.984 (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 = 0.484 (BCF = 3.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9905 days (HL = 0.1022 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.368 (BCF = 2.333)
Log BAF Arnot-Gobas method (upper trophic) = 0.368 (BAF = 2.333)
log Kow used: 1.24 (estimated)
Volatilization from Water:
Henry LC: 2.33E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.101E+004 hours (1709 days)
Half-Life from Model Lake : 4.475E+005 hours (1.865E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.133 2.5 1000
Water 34.2 900 1000
Soil 65.5 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 806 hr