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: 73395-08-1
SMILES : C=CC1(C)CCC(O1)C(C)C(=O)C=CC(C)(C)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) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.31E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000708 (Modified Grain method)
Subcooled liquid VP: 2.57E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00343 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 672.6
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 805.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.28E-012 atm-m3/mole (9.41E-007 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: 2.621E-009 atm-m3/mole (2.656E-004 Pa-m3/mole)
VP: 5.31E-006 mm Hg (source: MPBPVP)
WS: 673 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -9.421 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0810
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1861 (months )
Biowin4 (Primary Survey Model) : 3.1448 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2496
Biowin6 (MITI Non-Linear Model): 0.0589
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5338
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): 0.00343 Pa (2.57E-005 mm Hg)
Log Koa (Koawin est ): 11.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000875
Octanol/air (Koa) model: 0.159
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0307
Mackay model : 0.0655
Octanol/air (Koa) model: 0.927
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.8387 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 127.6787 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.062 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.262500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.366 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.274 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0481 (Junge-Pankow, Mackay avg)
0.927 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.59 L/kg (MCI method)
Log Koc: 1.539 (MCI method)
Koc : 87.22 L/kg (Kow method)
Log Koc: 1.941 (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 = 1.246 (BCF = 17.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7605 days (HL = 0.1736 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.267 (BCF = 18.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.267 (BAF = 18.49)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 9.28E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.002E+008 hours (4.176E+006 days)
Half-Life from Model Lake : 1.093E+009 hours (4.556E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 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 7.17e-005 2.08 1000
Water 24.8 1.44e+003 1000
Soil 75.1 2.88e+003 1000
Sediment 0.09 1.3e+004 0
Persistence Time: 1.82e+003 hr