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: 19891-25-9
SMILES : CC1=CC23CC1CCC2C4(CCCC(C4CC3O)(C)CO)C
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) = 5.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 401.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.19E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.25E-007 (Modified Grain method)
Subcooled liquid VP: 6.88E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.17E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5783
log Kow used: 5.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4932 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.41E-007 atm-m3/mole (8.52E-002 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: 2.210E-009 atm-m3/mole (2.239E-004 Pa-m3/mole)
VP: 3.19E-009 mm Hg (source: MPBPVP)
WS: 0.578 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.04 (KowWin est)
Log Kaw used: -4.464 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.504
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3683
Biowin2 (Non-Linear Model) : 0.0141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2099 (months )
Biowin4 (Primary Survey Model) : 3.2070 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5762
Biowin6 (MITI Non-Linear Model): 0.1971
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8696
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): 9.17E-006 Pa (6.88E-008 mm Hg)
Log Koa (Koawin est ): 9.504
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.327
Octanol/air (Koa) model: 0.000783
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.922
Mackay model : 0.963
Octanol/air (Koa) model: 0.059
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.4252 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.066 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.943 (Junge-Pankow, Mackay avg)
0.059 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2304 L/kg (MCI method)
Log Koc: 3.362 (MCI method)
Koc : 776.2 L/kg (Kow method)
Log Koc: 2.890 (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 = 2.990 (BCF = 976.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6569 days (HL = 4.538 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.189 (BCF = 1547)
Log BAF Arnot-Gobas method (upper trophic) = 3.232 (BAF = 1708)
log Kow used: 5.04 (estimated)
Volatilization from Water:
Henry LC: 8.41E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1217 hours (50.69 days)
Half-Life from Model Lake : 1.342E+004 hours (559.1 days)
Removal In Wastewater Treatment:
Total removal: 78.93 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.24 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0364 1.36 1000
Water 13.5 1.44e+003 1000
Soil 84.3 2.88e+003 1000
Sediment 2.17 1.3e+004 0
Persistence Time: 1.68e+003 hr