This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 127214-85-1
SMILES : CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O
CHEM :
MOL FOR: C15 H24 O3
MOL WT : 252.36
------------------------------ 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) = 2.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.21E-005 (Modified Grain method)
Subcooled liquid VP: 1.23E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000164 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 136.6
log Kow used: 2.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1548.1 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 : 4.26E-010 atm-m3/mole (4.32E-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: 4.035E-010 atm-m3/mole (4.089E-005 Pa-m3/mole)
VP: 1.66E-007 mm Hg (source: MPBPVP)
WS: 137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.61 (KowWin est)
Log Kaw used: -7.759 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6090
Biowin2 (Non-Linear Model) : 0.1634
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4374 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3714
Biowin6 (MITI Non-Linear Model): 0.1138
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4771
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): 0.000164 Pa (1.23E-006 mm Hg)
Log Koa (Koawin est ): 10.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0183
Octanol/air (Koa) model: 0.00574
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.398
Mackay model : 0.594
Octanol/air (Koa) model: 0.315
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 182.0984 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.705 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.496 (Junge-Pankow, Mackay avg)
0.315 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.18 L/kg (MCI method)
Log Koc: 1.120 (MCI method)
Koc : 55.14 L/kg (Kow method)
Log Koc: 1.741 (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 = 1.386 (BCF = 24.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6920 days (HL = 0.2032 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.440 (BCF = 27.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.440 (BAF = 27.52)
log Kow used: 2.61 (estimated)
Volatilization from Water:
Henry LC: 4.26E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.183E+006 hours (9.097E+004 days)
Half-Life from Model Lake : 2.382E+007 hours (9.924E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.45 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.34 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 0.00743 0.981 1000
Water 33.6 900 1000
Soil 66.3 1.8e+003 1000
Sediment 0.0853 8.1e+003 0
Persistence Time: 1.11e+003 hr