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CAS Number: 141973-36-6
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCc1cc(c2CCC(Oc2c1C(=O))(C)CC(=O)C=C(C)C)OC
CHEM :
MOL FOR: C37 H58 O6
MOL WT : 598.87
------------------------------ 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) = 12.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 648.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 282.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.61E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 7.48E-013 (Modified Grain method)
Subcooled liquid VP: 3.91E-012 mm Hg (25 deg C, Mod-Grain method)
: 5.21E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.875e-009
log Kow used: 12.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9887e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-011 atm-m3/mole (1.16E-006 Pa-m3/mole)
Group Method: 3.38E-011 atm-m3/mole (3.42E-006 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: 6.430E-007 atm-m3/mole (6.515E-002 Pa-m3/mole)
VP: 5.61E-015 mm Hg (source: MPBPVP)
WS: 6.88E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.15 (KowWin est)
Log Kaw used: -9.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.482
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1711
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9109 (months )
Biowin4 (Primary Survey Model) : 3.5884 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0263
Biowin6 (MITI Non-Linear Model): 0.8628
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0686
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): 5.21E-010 Pa (3.91E-012 mm Hg)
Log Koa (Koawin est ): 21.482
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.75E+003
Octanol/air (Koa) model: 7.45E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 327.2364 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.534 Min
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):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.033E+006 L/kg (MCI method)
Log Koc: 6.014 (MCI method)
Koc : 4.552E+007 L/kg (Kow method)
Log Koc: 7.658 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.539E-002 L/mol-sec
Kb Half-Life at pH 8: 84.097 days
Kb Half-Life at pH 7: 2.302 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.600 (BCF = 39.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2373 days (HL = 17.27 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9164)
Log BAF Arnot-Gobas method (upper trophic) = 0.969 (BAF = 9.319)
log Kow used: 12.15 (estimated)
Volatilization from Water:
Henry LC: 3.38E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.239E+007 hours (1.766E+006 days)
Half-Life from Model Lake : 4.624E+008 hours (1.927E+007 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0183 0.648 1000
Water 13.7 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.0161 1.3e+004 0
Persistence Time: 1.64e+003 hr