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: 80489-67-4
SMILES : O=C(O)C=1CCC(C(C)C)C=CC(C)CCC=C(C)CCC=1
CHEM :
MOL FOR: C20 H32 O2
MOL WT : 304.48
------------------------------ 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) = 8.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.18E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.24E-005 (Modified Grain method)
Subcooled liquid VP: 4.7E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000627 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00123
log Kow used: 8.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10455 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.036E-004 atm-m3/mole (1.050E+001 Pa-m3/mole)
VP: 3.18E-007 mm Hg (source: MPBPVP)
WS: 0.00123 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6753
Biowin2 (Non-Linear Model) : 0.3381
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8909 (weeks )
Biowin4 (Primary Survey Model) : 3.7940 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1127
Biowin6 (MITI Non-Linear Model): 0.0174
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2836
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): 0.000627 Pa (4.7E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00479
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.147
Mackay model : 0.277
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 162.5013 E-12 cm3/molecule-sec
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.194 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.212 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.307E+004 L/kg (MCI method)
Log Koc: 4.116 (MCI method)
Koc : 8.496E+004 L/kg (Kow method)
Log Koc: 4.929 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4151 days (HL = 260.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.814 (BCF = 652.1)
Log BAF Arnot-Gobas method (upper trophic) = 6.335 (BAF = 2.161e+006)
log Kow used: 8.63 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 11.64 hours
Half-Life from Model Lake : 273.3 hours (11.39 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0359 0.342 1000
Water 24.4 360 1000
Soil 75.1 720 1000
Sediment 0.43 3.24e+003 0
Persistence Time: 461 hr