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CAS Number: 10361-12-3
SMILES : Oc1c(O)c(O)cc(C(=O)OCCCCCCCCCCCCCCCCCC)c1
CHEM :
MOL FOR: C25 H42 O5
MOL WT : 422.61
------------------------------ 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) = 9.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 537.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-011 (Modified Grain method)
Subcooled liquid VP: 4.49E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.98E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001272
log Kow used: 9.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1661e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.83E-015 atm-m3/mole (4.90E-010 Pa-m3/mole)
Group Method: 1.14E-014 atm-m3/mole (1.16E-009 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: 1.220E-009 atm-m3/mole (1.236E-004 Pa-m3/mole)
VP: 2.79E-013 mm Hg (source: MPBPVP)
WS: 0.000127 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.16 (KowWin est)
Log Kaw used: -12.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.865
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1764
Biowin2 (Non-Linear Model) : 0.9965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8729 (weeks )
Biowin4 (Primary Survey Model) : 3.8551 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8482
Biowin6 (MITI Non-Linear Model): 0.8579
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1038
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.99E-009 Pa (4.49E-011 mm Hg)
Log Koa (Koawin est ): 21.865
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 501
Octanol/air (Koa) model: 1.8E+009
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 = 113.3998 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.132 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 3.999E+006 L/kg (MCI method)
Log Koc: 6.602 (MCI method)
Koc : 2.671E+006 L/kg (Kow method)
Log Koc: 6.427 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.989E-003 L/mol-sec
Kb Half-Life at pH 8: 2.749 years
Kb Half-Life at pH 7: 27.491 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.470 (BCF = 295.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1895 days (HL = 0.06465 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.008 (BCF = 0.9821)
Log BAF Arnot-Gobas method (upper trophic) = -0.007 (BAF = 0.983)
log Kow used: 9.16 (estimated)
Volatilization from Water:
Henry LC: 1.14E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.056E+011 hours (4.399E+009 days)
Half-Life from Model Lake : 1.152E+012 hours (4.799E+010 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.00485 2.26 1000
Water 12.1 360 1000
Soil 69.9 720 1000
Sediment 18 3.24e+003 0
Persistence Time: 923 hr