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: 6040-45-5
SMILES : CC1(C2CCC1(C2C(=O))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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.577 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 77 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 285.9
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 502.11 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-004 atm-m3/mole (1.29E+001 Pa-m3/mole)
Group Method: 3.38E-005 atm-m3/mole (3.42E+000 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: 4.043E-004 atm-m3/mole (4.096E+001 Pa-m3/mole)
VP: 0.577 mm Hg (source: MPBPVP)
WS: 286 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -2.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5918
Biowin2 (Non-Linear Model) : 0.9899
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4608 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5179 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8714
Biowin6 (MITI Non-Linear Model): 0.8749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1097
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): 70.1 Pa (0.526 mm Hg)
Log Koa (Koawin est ): 5.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.28E-008
Octanol/air (Koa) model: 3.2E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.55E-006
Mackay model : 3.42E-006
Octanol/air (Koa) model: 2.56E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.1266 E-12 cm3/molecule-sec
Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.320 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.48E-006 (Junge-Pankow, Mackay avg)
2.56E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.82 L/kg (MCI method)
Log Koc: 1.621 (MCI method)
Koc : 182.5 L/kg (Kow method)
Log Koc: 2.261 (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 = 1.532 (BCF = 34.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1917 days (HL = 1.555 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.810 (BCF = 64.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.810 (BAF = 64.63)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 22.63 hours
Half-Life from Model Lake : 350.4 hours (14.6 days)
Removal In Wastewater Treatment:
Total removal: 6.19 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.32 percent
Total to Air: 1.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.904 10.6 1000
Water 30.3 900 1000
Soil 68.6 1.8e+003 1000
Sediment 0.118 8.1e+003 0
Persistence Time: 675 hr