SMILES : c1ccccc1C(C(#N))OC(O2)C(O)C(O)C(O)C2COCC3C(O)C(O)C(O)C(CO)O3
CHEM : Oils, apricot
CAS NUM: 072869-69-3
MOL FOR: C21 H29 N1 O11
MOL WT : 471.47
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 6.9E-019 mm Hg (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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.20E-023 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.072E-028 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 4.54E+019 hours (1.892E+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 0.00313 1.71 1000
Water 39.1 360 1000
Soil 60.8 720 1000
Sediment 0.0715 3.24e+003 0
Persistence Time: 574 hr