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: 1856-58-2
SMILES : CC1C2CC3C(=C)CCCC3(CC2OC1(=O))C
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.97E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00663 (Modified Grain method)
Subcooled liquid VP: 0.000233 mm Hg (25 deg C, Mod-Grain method)
: 0.031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.96
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3077 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.96E-004 atm-m3/mole (4.01E+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: 3.933E-007 atm-m3/mole (3.986E-002 Pa-m3/mole)
VP: 4.97E-005 mm Hg (source: MPBPVP)
WS: 39 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -1.791 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.151
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6262
Biowin2 (Non-Linear Model) : 0.8847
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6094 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5852 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5879
Biowin6 (MITI Non-Linear Model): 0.3467
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0748
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): 0.0311 Pa (0.000233 mm Hg)
Log Koa (Koawin est ): 5.151
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-005
Octanol/air (Koa) model: 3.48E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00348
Mackay model : 0.00767
Octanol/air (Koa) model: 2.78E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.2599 E-12 cm3/molecule-sec
Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.908 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00557 (Junge-Pankow, Mackay avg)
2.78E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3012 L/kg (MCI method)
Log Koc: 3.479 (MCI method)
Koc : 522.4 L/kg (Kow method)
Log Koc: 2.718 (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 = 1.884 (BCF = 76.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2971 days (HL = 0.5045 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.052 (BCF = 112.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.052 (BAF = 112.6)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 0.000396 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.825 hours
Half-Life from Model Lake : 170.1 hours (7.087 days)
Removal In Wastewater Treatment:
Total removal: 23.27 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 9.32 percent
Total to Air: 13.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.245 3.27 1000
Water 10.9 900 1000
Soil 87 1.8e+003 1000
Sediment 1.87 8.1e+003 0
Persistence Time: 932 hr