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CAS Number: 31229-74-0
SMILES : n1c(C)c(O)c(COC(=O)CCCCCCCCCCCCCCC)c(COC(=O)CCCCCCCCCCCCCCC)c1
CHEM :
MOL FOR: C40 H71 N1 O5
MOL WT : 646.02
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 14.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 668.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 291.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.02E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 9.36E-015 (Modified Grain method)
Subcooled liquid VP: 6.4E-014 mm Hg (25 deg C, Mod-Grain method)
: 8.53E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.843e-011
log Kow used: 14.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4602e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-011 atm-m3/mole (1.58E-006 Pa-m3/mole)
Group Method: 1.28E-012 atm-m3/mole (1.30E-007 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: 3.238E-006 atm-m3/mole (3.281E-001 Pa-m3/mole)
VP: 7.02E-017 mm Hg (source: MPBPVP)
WS: 1.84E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.80 (KowWin est)
Log Kaw used: -9.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0211
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4160 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8642 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8312
Biowin6 (MITI Non-Linear Model): 0.7388
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3528
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): 8.53E-012 Pa (6.4E-014 mm Hg)
Log Koa (Koawin est ): 23.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.52E+005
Octanol/air (Koa) model: 2.43E+011
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 = 63.9917 E-12 cm3/molecule-sec
Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.006 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 : 2.114E+009 L/kg (MCI method)
Log Koc: 9.325 (MCI method)
Koc : 2.106E+009 L/kg (Kow method)
Log Koc: 9.323 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.908E-001 L/mol-sec
Kb Half-Life at pH 8: 42.049 days
Kb Half-Life at pH 7: 1.151 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6215 days (HL = 0.239 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 14.80 (estimated)
Volatilization from Water:
Henry LC: 1.28E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.163E+009 hours (4.844E+007 days)
Half-Life from Model Lake : 1.268E+010 hours (5.285E+008 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 0.134 4.01 1000
Water 16.3 900 1000
Soil 83.5 1.8e+003 1000
Sediment 0.0654 8.1e+003 0
Persistence Time: 1.17e+003 hr