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CAS Number: 30320-70-8
SMILES : CC(=O)OCC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)C
CHEM :
MOL FOR: C22 H36 O3
MOL WT : 348.53
------------------------------ 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) = 5.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.53E-006 (Modified Grain method)
Subcooled liquid VP: 2.48E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.31E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2483
log Kow used: 5.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18787 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.28E-008 atm-m3/mole (5.35E-003 Pa-m3/mole)
Group Method: 5.11E-010 atm-m3/mole (5.18E-005 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: 2.124E-008 atm-m3/mole (2.152E-003 Pa-m3/mole)
VP: 1.15E-008 mm Hg (source: MPBPVP)
WS: 0.248 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.76 (KowWin est)
Log Kaw used: -5.666 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.426
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0201
Biowin2 (Non-Linear Model) : 0.0085
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7207 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9601 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5554
Biowin6 (MITI Non-Linear Model): 0.2233
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5831
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): 3.31E-005 Pa (2.48E-007 mm Hg)
Log Koa (Koawin est ): 11.426
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0907
Octanol/air (Koa) model: 0.0655
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.766
Mackay model : 0.879
Octanol/air (Koa) model: 0.84
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8194 E-12 cm3/molecule-sec
Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.165 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.823 (Junge-Pankow, Mackay avg)
0.84 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.095E+004 L/kg (MCI method)
Log Koc: 4.039 (MCI method)
Koc : 4306 L/kg (Kow method)
Log Koc: 3.634 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec
Kb Half-Life at pH 8: 200.716 days
Kb Half-Life at pH 7: 5.495 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.465 (BCF = 2917 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1556 days (HL = 1.431 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.725 (BCF = 531.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.751 (BAF = 563.2)
log Kow used: 5.76 (estimated)
Volatilization from Water:
Henry LC: 5.11E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.139E+006 hours (8.913E+004 days)
Half-Life from Model Lake : 2.333E+007 hours (9.723E+005 days)
Removal In Wastewater Treatment:
Total removal: 90.80 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.04 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 0.0038 8.33 1000
Water 3.77 4.32e+003 1000
Soil 91.6 8.64e+003 1000
Sediment 4.68 3.89e+004 0
Persistence Time: 8.16e+003 hr