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: 112663-82-8
SMILES : CC1C2CC(C2(C)CC(=O)C=C(C)C)CC1O
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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.36E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000714 (Modified Grain method)
Subcooled liquid VP: 2.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00315 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 125
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.913 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: 2.34E-010 atm-m3/mole (2.37E-005 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: 1.334E-008 atm-m3/mole (1.351E-003 Pa-m3/mole)
VP: 5.36E-006 mm Hg (source: MPBPVP)
WS: 125 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -6.622 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.972
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) : 0.5020
Biowin6 (MITI Non-Linear Model): 0.1722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2053
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): 0.00315 Pa (2.36E-005 mm Hg)
Log Koa (Koawin est ): 9.972
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000953
Octanol/air (Koa) model: 0.0023
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0333
Mackay model : 0.0709
Octanol/air (Koa) model: 0.155
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.8561 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.325 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):
0.0521 (Junge-Pankow, Mackay avg)
0.155 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 174.2 L/kg (MCI method)
Log Koc: 2.241 (MCI method)
Koc : 365 L/kg (Kow method)
Log Koc: 2.562 (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 = 1.878 (BCF = 75.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3408 days (HL = 2.192 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.277 (BCF = 189.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.277 (BAF = 189.3)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 2.34E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.847E+006 hours (1.603E+005 days)
Half-Life from Model Lake : 4.196E+007 hours (1.748E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.04 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.88 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 0.00191 1.55 1000
Water 15.1 900 1000
Soil 84.7 1.8e+003 1000
Sediment 0.157 8.1e+003 0
Persistence Time: 1.66e+003 hr