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: 120216-95-7
SMILES : CC1=CC=CC2(C1CC(=C(C)C)C(=O)C2)C
CHEM :
MOL FOR: C15 H20 O1
MOL WT : 216.33
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000706 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0942 (Modified Grain method)
Subcooled liquid VP: 0.0024 mm Hg (25 deg C, Mod-Grain method)
: 0.32 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.36
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8473 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-004 atm-m3/mole (1.42E+001 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: 5.981E-005 atm-m3/mole (6.060E+000 Pa-m3/mole)
VP: 0.000706 mm Hg (source: MPBPVP)
WS: 3.36 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -2.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.962
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4675
Biowin2 (Non-Linear Model) : 0.0963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4865 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3600 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3260
Biowin6 (MITI Non-Linear Model): 0.1213
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6295
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): 0.32 Pa (0.0024 mm Hg)
Log Koa (Koawin est ): 6.962
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.37E-006
Octanol/air (Koa) model: 2.25E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000339
Mackay model : 0.000749
Octanol/air (Koa) model: 0.00018
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 294.5208 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.148 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 82.281876 E-17 cm3/molecule-sec
Half-Life = 0.014 Days (at 7E11 mol/cm3)
Half-Life = 20.056 Min
Fraction sorbed to airborne particulates (phi):
0.000544 (Junge-Pankow, Mackay avg)
0.00018 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2230 L/kg (MCI method)
Log Koc: 3.348 (MCI method)
Koc : 5389 L/kg (Kow method)
Log Koc: 3.731 (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 = 2.781 (BCF = 603.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0098 days (HL = 10.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.354 (BCF = 2257)
Log BAF Arnot-Gobas method (upper trophic) = 3.435 (BAF = 2726)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.652 hours
Half-Life from Model Lake : 206.8 hours (8.617 days)
Removal In Wastewater Treatment:
Total removal: 67.96 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 65.40 percent
Total to Air: 1.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0163 0.242 1000
Water 12.9 900 1000
Soil 85.4 1.8e+003 1000
Sediment 1.63 8.1e+003 0
Persistence Time: 972 hr