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CAS Number: 115753-79-2
SMILES : CC12CCCC(C1CCC3(C2CC=C4CCOC4(=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) = 4.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64E-005 (Modified Grain method)
Subcooled liquid VP: 4.46E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000595 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.054
log Kow used: 4.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.86457 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-006 atm-m3/mole (1.28E-001 Pa-m3/mole)
Group Method: 2.08E-008 atm-m3/mole (2.11E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.872E-008 atm-m3/mole (7.976E-003 Pa-m3/mole)
VP: 1.98E-007 mm Hg (source: MPBPVP)
WS: 1.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (KowWin est)
Log Kaw used: -4.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.918
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1290
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9906 (months )
Biowin4 (Primary Survey Model) : 3.1472 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5523
Biowin6 (MITI Non-Linear Model): 0.2724
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4195
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): 0.000595 Pa (4.46E-006 mm Hg)
Log Koa (Koawin est ): 8.918
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00504
Octanol/air (Koa) model: 0.000203
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.154
Mackay model : 0.288
Octanol/air (Koa) model: 0.016
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.9319 E-12 cm3/molecule-sec
Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.216 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):
0.221 (Junge-Pankow, Mackay avg)
0.016 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.259E+004 L/kg (MCI method)
Log Koc: 4.100 (MCI method)
Koc : 2137 L/kg (Kow method)
Log Koc: 3.330 (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 = 2.725 (BCF = 530.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3071 days (HL = 0.493 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.299 (BCF = 199.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.299 (BAF = 199.3)
log Kow used: 4.63 (estimated)
Volatilization from Water:
Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 831 hours (34.63 days)
Half-Life from Model Lake : 9216 hours (384 days)
Removal In Wastewater Treatment:
Total removal: 62.67 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.07 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0511 2.02 1000
Water 11.8 1.44e+003 1000
Soil 76.9 2.88e+003 1000
Sediment 11.3 1.3e+004 0
Persistence Time: 1.83e+003 hr