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CAS Number: 288627-12-3
SMILES : CC(=O)OC1(CC23CCC4C(C2CCC1C3)(CCCC4(C)O)C)C(=O)OC
CHEM :
MOL FOR: C22 H34 O5
MOL WT : 378.51
------------------------------ 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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.54E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-006 (Modified Grain method)
Subcooled liquid VP: 1.32E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-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): 2.778
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6452 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.05E-010 atm-m3/mole (5.11E-005 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: 1.352E-009 atm-m3/mole (1.370E-004 Pa-m3/mole)
VP: 7.54E-009 mm Hg (source: MPBPVP)
WS: 2.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: -7.685 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1800
Biowin2 (Non-Linear Model) : 0.2497
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7946 (months )
Biowin4 (Primary Survey Model) : 3.1458 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7605
Biowin6 (MITI Non-Linear Model): 0.4762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4372
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): 1.76E-005 Pa (1.32E-007 mm Hg)
Log Koa (Koawin est ): 11.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.17
Octanol/air (Koa) model: 0.243
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.86
Mackay model : 0.932
Octanol/air (Koa) model: 0.951
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.8100 E-12 cm3/molecule-sec
Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.912 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.896 (Junge-Pankow, Mackay avg)
0.951 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1795 L/kg (MCI method)
Log Koc: 3.254 (MCI method)
Koc : 584.1 L/kg (Kow method)
Log Koc: 2.766 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.377E-002 L/mol-sec
Kb Half-Life at pH 8: 183.296 days
Kb Half-Life at pH 7: 5.018 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.514 (BCF = 326.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1491 days (HL = 0.07094 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.485 (BCF = 30.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.485 (BAF = 30.54)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 5.05E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.256E+006 hours (9.398E+004 days)
Half-Life from Model Lake : 2.461E+007 hours (1.025E+006 days)
Removal In Wastewater Treatment:
Total removal: 45.81 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.36 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 0.0177 7.82 1000
Water 9.41 1.44e+003 1000
Soil 89.4 2.88e+003 1000
Sediment 1.16 1.3e+004 0
Persistence Time: 2.68e+003 hr