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: 129673-90-1
SMILES : CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O
CHEM :
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ 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) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 369.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.69E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.59E-006 (Modified Grain method)
Subcooled liquid VP: 6.67E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.9E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 256
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3478.2 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 : 1.40E-010 atm-m3/mole (1.41E-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: 7.321E-011 atm-m3/mole (7.418E-006 Pa-m3/mole)
VP: 5.69E-008 mm Hg (source: MPBPVP)
WS: 256 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -8.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.542
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2673
Biowin2 (Non-Linear Model) : 0.0116
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1992 (months )
Biowin4 (Primary Survey Model) : 3.1575 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2998
Biowin6 (MITI Non-Linear Model): 0.0844
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9367
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): 8.89E-005 Pa (6.67E-007 mm Hg)
Log Koa (Koawin est ): 10.542
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0337
Octanol/air (Koa) model: 0.00855
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.549
Mackay model : 0.73
Octanol/air (Koa) model: 0.406
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.1705 E-12 cm3/molecule-sec
Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.543 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 29.759 Min
Fraction sorbed to airborne particulates (phi):
0.639 (Junge-Pankow, Mackay avg)
0.406 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.69 L/kg (MCI method)
Log Koc: 1.103 (MCI method)
Koc : 37.15 L/kg (Kow method)
Log Koc: 1.570 (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 = 1.184 (BCF = 15.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2209 days (HL = 0.6013 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.298 (BCF = 19.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.298 (BAF = 19.84)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 1.4E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.617E+006 hours (2.757E+005 days)
Half-Life from Model Lake : 7.218E+007 hours (3.008E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 0.00271 0.427 1000
Water 35.6 1.44e+003 1000
Soil 64.3 2.88e+003 1000
Sediment 0.091 1.3e+004 0
Persistence Time: 1.38e+003 hr