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CAS Number: 71641-23-1
SMILES : CC12CCCC(C1CCC3(C2CC=C(CC(=O))C(=O))CO3)(C)C
CHEM :
MOL FOR: C20 H30 O3
MOL WT : 318.46
------------------------------ 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) = 4.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.41E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.88E-005 (Modified Grain method)
Subcooled liquid VP: 1.27E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00169 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.17
log Kow used: 4.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.92 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Aldehydes (Poly)
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-009 atm-m3/mole (1.03E-004 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: 1.431E-007 atm-m3/mole (1.450E-002 Pa-m3/mole)
VP: 7.41E-007 mm Hg (source: MPBPVP)
WS: 2.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.27 (KowWin est)
Log Kaw used: -7.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.650
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2660
Biowin2 (Non-Linear Model) : 0.9859
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8950 (months )
Biowin4 (Primary Survey Model) : 3.3115 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0413
Biowin6 (MITI Non-Linear Model): 0.8824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0802
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): 0.00169 Pa (1.27E-005 mm Hg)
Log Koa (Koawin est ): 11.650
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00177
Octanol/air (Koa) model: 0.11
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0601
Mackay model : 0.124
Octanol/air (Koa) model: 0.898
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.4897 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.373 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
0.0921 (Junge-Pankow, Mackay avg)
0.898 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 154.7 L/kg (MCI method)
Log Koc: 2.190 (MCI method)
Koc : 546.8 L/kg (Kow method)
Log Koc: 2.738 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 7.966E-002 L/mol-sec
Ka Half-Life at pH 7: 2.757 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.483 (BCF = 303.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6652 days (HL = 4.626 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.980 (BCF = 955.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.988 (BAF = 972.8)
log Kow used: 4.27 (estimated)
Volatilization from Water:
Henry LC: 1.02E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.024E+006 hours (4.268E+004 days)
Half-Life from Model Lake : 1.117E+007 hours (4.656E+005 days)
Removal In Wastewater Treatment:
Total removal: 43.65 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.22 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 0.00573 2.46 1000
Water 14.2 1.44e+003 1000
Soil 85.6 2.88e+003 1000
Sediment 0.141 1.3e+004 0
Persistence Time: 2.31e+003 hr