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: 51847-79-1
SMILES : CC(=O)C=CC1CCC1(C)C
CHEM :
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.52 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 69.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 211.8
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 120.65 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 : 7.44E-005 atm-m3/mole (7.54E+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: 4.918E-004 atm-m3/mole (4.983E+001 Pa-m3/mole)
VP: 0.52 mm Hg (source: MPBPVP)
WS: 212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -2.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4980
Biowin2 (Non-Linear Model) : 0.2093
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5101
Biowin6 (MITI Non-Linear Model): 0.4556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4764
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): 63.7 Pa (0.478 mm Hg)
Log Koa (Koawin est ): 5.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.71E-008
Octanol/air (Koa) model: 7.71E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.7E-006
Mackay model : 3.77E-006
Octanol/air (Koa) model: 6.17E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.8097 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 59.6497 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.430 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.152 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
2.73E-006 (Junge-Pankow, Mackay avg)
6.17E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.6 L/kg (MCI method)
Log Koc: 2.089 (MCI method)
Koc : 587.5 L/kg (Kow method)
Log Koc: 2.769 (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 = 1.633 (BCF = 42.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3522 days (HL = 0.4445 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.812 (BCF = 64.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.812 (BAF = 64.8)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 7.44E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.97 hours
Half-Life from Model Lake : 223.1 hours (9.297 days)
Removal In Wastewater Treatment:
Total removal: 9.01 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.28 percent
Total to Air: 3.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.342 3.82 1000
Water 21.5 900 1000
Soil 78 1.8e+003 1000
Sediment 0.169 8.1e+003 0
Persistence Time: 749 hr