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CAS Num: 072869-69-3
SMILES : c1ccccc1C(C(#N))OC(O2)C(O)C(O)C(O)C2COCC3C(O)C(O)C(O)C(CO)O3
CHEM : Oils, apricot
MOL FOR: C21 H29 N1 O11
MOL WT : 471.47
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 718.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 314.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.81E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 5.08E-020 (Modified Grain method)
Subcooled liquid VP: 6.9E-019 mm Hg (25 deg C, Mod-Grain method)
: 9.2E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.804e+005
log Kow used: -3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.20E-023 atm-m3/mole (4.26E-018 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: 4.072E-028 atm-m3/mole (4.126E-023 Pa-m3/mole)
VP: 3.81E-022 mm Hg (source: MPBPVP)
WS: 5.8E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.50 (KowWin est)
Log Kaw used: -20.765 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.265
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6799
Biowin2 (Non-Linear Model) : 0.0416
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1820 (weeks )
Biowin4 (Primary Survey Model) : 3.9744 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8191
Biowin6 (MITI Non-Linear Model): 0.0325
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9830
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): 9.2E-017 Pa (6.9E-019 mm Hg)
Log Koa (Koawin est ): 17.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.26E+010
Octanol/air (Koa) model: 4.52E+004
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 = 149.9709 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.856 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 108.3 L/kg (MCI method)
Log Koc: 2.035 (MCI method)
Koc : 0.0157 L/kg (Kow method)
Log Koc: -1.804 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.1092 days (HL = 7.777e-005 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: -3.50 (estimated)
Volatilization from Water:
Henry LC: 4.2E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.027E+019 hours (1.261E+018 days)
Half-Life from Model Lake : 3.302E+020 hours (1.376E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00243 1.71 1000
Water 19.3 360 1000
Soil 80.6 720 1000
Sediment 0.119 3.24e+003 0
Persistence Time: 741 hr