SMILES : OC1COC(c2ccccc2)OC1
CHEM : Benzaldehyde, cyclic acetal with 1,2,3-propanetriol
CAS NUM: 001319-88-6
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 0.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 298.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.17E-005 (Modified Grain method)
Subcooled liquid VP: 0.000152 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): 1.025e+005
log Kow used: 0.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2553e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.74E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.427E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.28 (KowWin est)
Log Kaw used: -8.447 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.727
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2539
Biowin2 (Non-Linear Model) : 0.0295
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9656 (weeks )
Biowin4 (Primary Survey Model) : 3.7026 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4233
Biowin6 (MITI Non-Linear Model): 0.3362
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0279
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): 0.0203 Pa (0.000152 mm Hg)
Log Koa (Koawin est ): 8.727
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000148
Octanol/air (Koa) model: 0.000131
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00532
Mackay model : 0.0117
Octanol/air (Koa) model: 0.0104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8930 E-12 cm3/molecule-sec
Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.155 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00851 (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: 0.28 (estimated)
Volatilization from Water:
Henry LC: 8.74E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.349E+007 hours (5.62E+005 days)
Half-Life from Model Lake : 9.81E+007 hours (4.088E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00204 8.31 1000
Water 38 360 1000
Soil 61.9 720 1000
Sediment 0.0708 3.24e+003 0
Persistence Time: 585 hr