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CAS Num: 000121-32-4
SMILES : O=Cc(ccc(O)c1OCC)c1
CHEM : Benzaldehyde, 3-ethoxy-4-hydroxy-
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 1.55
Log Kow (Exper. database match) = 1.58
Exper. Ref: BAZACO,JF & COCA,CM (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 290.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000293 (Modified Grain method)
VP (Pa, 25 deg C) : 0.039 (Modified Grain method)
MP (exp database): 77.5 deg C
BP (exp database): 294 deg C
VP (exp database): 1.04E-05 mm Hg (1.39E-003 Pa) at 25 deg C
Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, exp database VP )
: 0.00458 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2867
log Kow used: 1.58 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2820 mg/L (25 deg C)
Exper. Ref: JIN,LJ ET AL. (1998)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3498.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-010 atm-m3/mole (1.11E-005 Pa-m3/mole)
Group Method: 3.79E-009 atm-m3/mole (3.84E-004 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: 2.235E-008 atm-m3/mole (2.264E-003 Pa-m3/mole)
VP: 0.000293 mm Hg (source: MPBPVP)
WS: 2.87E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (exp database)
Log Kaw used: -8.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.927
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2008
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8525 (weeks )
Biowin4 (Primary Survey Model) : 3.9214 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9631
Biowin6 (MITI Non-Linear Model): 0.9566
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8775
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): 0.00459 Pa (3.44E-005 mm Hg)
Log Koa (Koawin est ): 9.927
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000654
Octanol/air (Koa) model: 0.00207
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0231
Mackay model : 0.0497
Octanol/air (Koa) model: 0.142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.6848 E-12 cm3/molecule-sec
Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.927 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0364 (Junge-Pankow, Mackay avg)
0.142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.97 L/kg (MCI method)
Log Koc: 1.230 (MCI method)
Koc : 62.02 L/kg (Kow method)
Log Koc: 1.793 (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 = 0.709 (BCF = 5.123 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1325 days (HL = 0.0737 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.564 (BCF = 3.663)
Log BAF Arnot-Gobas method (upper trophic) = 0.564 (BAF = 3.663)
log Kow used: 1.58 (expkow database)
Volatilization from Water:
Henry LC: 3.79E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.991E+005 hours (8298 days)
Half-Life from Model Lake : 2.173E+006 hours (9.052E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.0713 7.85 1000
Water 28.3 360 1000
Soil 71.5 720 1000
Sediment 0.072 3.24e+003 0
Persistence Time: 630 hr