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: 185154-94-3
SMILES : CC1CC(C(C12CC=C(C(=O)C2)C)C(C)C)O
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) = 3.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000257 (Modified Grain method)
Subcooled liquid VP: 1.19E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00158 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 63.8
log Kow used: 3.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43.265 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 : 5.84E-009 atm-m3/mole (5.92E-004 Pa-m3/mole)
Group Method: 1.20E-009 atm-m3/mole (1.21E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.408E-009 atm-m3/mole (9.533E-004 Pa-m3/mole)
VP: 1.93E-006 mm Hg (source: MPBPVP)
WS: 63.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (KowWin est)
Log Kaw used: -6.622 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.312
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6167
Biowin2 (Non-Linear Model) : 0.1969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6022 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4605 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4091
Biowin6 (MITI Non-Linear Model): 0.1501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5566
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): 0.00159 Pa (1.19E-005 mm Hg)
Log Koa (Koawin est ): 10.312
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00189
Octanol/air (Koa) model: 0.00504
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0639
Mackay model : 0.131
Octanol/air (Koa) model: 0.287
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.0522 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.350 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.0977 (Junge-Pankow, Mackay avg)
0.287 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 182.6 L/kg (MCI method)
Log Koc: 2.262 (MCI method)
Koc : 562.7 L/kg (Kow method)
Log Koc: 2.750 (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 = 2.104 (BCF = 127 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3142 days (HL = 2.061 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.512 (BCF = 325.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.512 (BAF = 325.4)
log Kow used: 3.69 (estimated)
Volatilization from Water:
Henry LC: 1.2E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.501E+005 hours (3.125E+004 days)
Half-Life from Model Lake : 8.183E+006 hours (3.41E+005 days)
Removal In Wastewater Treatment:
Total removal: 18.13 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.90 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 0.00909 1.56 1000
Water 15.6 900 1000
Soil 84.2 1.8e+003 1000
Sediment 0.169 8.1e+003 0
Persistence Time: 1.56e+003 hr