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: 22567-38-0
SMILES : O=C(CCC(O1)(C(CCC(=C2)C)C2)C)C1(C)C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 4.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000347 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0463 (Modified Grain method)
Subcooled liquid VP: 0.00152 mm Hg (25 deg C, Mod-Grain method)
: 0.203 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.967
log Kow used: 4.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 400.28 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-005 atm-m3/mole (1.90E+000 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: 1.549E-005 atm-m3/mole (1.569E+000 Pa-m3/mole)
VP: 0.000347 mm Hg (source: MPBPVP)
WS: 6.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.22 (KowWin est)
Log Kaw used: -3.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.337
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0734
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2215 (months )
Biowin4 (Primary Survey Model) : 3.1679 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3823
Biowin6 (MITI Non-Linear Model): 0.1660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4339
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): 0.203 Pa (0.00152 mm Hg)
Log Koa (Koawin est ): 7.337
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.48E-005
Octanol/air (Koa) model: 5.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000534
Mackay model : 0.00118
Octanol/air (Koa) model: 0.000426
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.1668 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.105 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000859 (Junge-Pankow, Mackay avg)
0.000426 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 482 L/kg (MCI method)
Log Koc: 2.683 (MCI method)
Koc : 2314 L/kg (Kow method)
Log Koc: 3.364 (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 = 2.453 (BCF = 283.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0725 days (HL = 0.8462 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.472 (BCF = 296.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.473 (BAF = 296.9)
log Kow used: 4.22 (estimated)
Volatilization from Water:
Henry LC: 1.87E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 49.7 hours (2.071 days)
Half-Life from Model Lake : 671.1 hours (27.96 days)
Removal In Wastewater Treatment:
Total removal: 41.44 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 40.44 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0189 0.496 1000
Water 15 1.44e+003 1000
Soil 84.6 2.88e+003 1000
Sediment 0.442 1.3e+004 0
Persistence Time: 1.45e+003 hr