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: 4966-13-6
SMILES : CC12CCCC(C1CCC(=C)C2CCc3ccoc3)C(=O)OC
CHEM :
MOL FOR: C20 H28 O3
MOL WT : 316.44
------------------------------ 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) = 6.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.3E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000574 (Modified Grain method)
Subcooled liquid VP: 4.25E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00567 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02689
log Kow used: 6.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.058524 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.61E-005 atm-m3/mole (9.73E+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: 6.658E-005 atm-m3/mole (6.746E+000 Pa-m3/mole)
VP: 4.3E-006 mm Hg (source: MPBPVP)
WS: 0.0269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.51 (KowWin est)
Log Kaw used: -2.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.916
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6418
Biowin2 (Non-Linear Model) : 0.8098
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3531 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3982 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3496
Biowin6 (MITI Non-Linear Model): 0.0989
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4963
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): 0.00567 Pa (4.25E-005 mm Hg)
Log Koa (Koawin est ): 8.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000529
Octanol/air (Koa) model: 0.000202
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0188
Mackay model : 0.0406
Octanol/air (Koa) model: 0.0159
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 169.2391 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.758 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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0297 (Junge-Pankow, Mackay avg)
0.0159 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.169E+005 L/kg (MCI method)
Log Koc: 5.068 (MCI method)
Koc : 2.887E+004 L/kg (Kow method)
Log Koc: 4.460 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.965 (BCF = 9226 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7570 days (HL = 5.715 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.125 (BCF = 1334)
Log BAF Arnot-Gobas method (upper trophic) = 3.857 (BAF = 7193)
log Kow used: 6.51 (estimated)
Volatilization from Water:
Henry LC: 9.61E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.65 hours
Half-Life from Model Lake : 287.2 hours (11.97 days)
Removal In Wastewater Treatment:
Total removal: 93.45 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.65 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0497 1.42 1000
Water 7.35 900 1000
Soil 54.3 1.8e+003 1000
Sediment 38.3 8.1e+003 0
Persistence Time: 1.6e+003 hr