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CAS Number: 22042-73-5
SMILES : O=Cc(ccc(OCCO)c1)c1
CHEM : Benzaldehyde, 4-(2-hydroxyethoxy)-
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.5E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.006 (Modified Grain method)
Subcooled liquid VP: 0.000125 mm Hg (25 deg C, Mod-Grain method)
: 0.0167 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.157e+004
log Kow used: 0.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64147 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.86E-011 atm-m3/mole (3.91E-006 Pa-m3/mole)
Group Method: 3.54E-010 atm-m3/mole (3.58E-005 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: 2.367E-010 atm-m3/mole (2.398E-005 Pa-m3/mole)
VP: 4.5E-005 mm Hg (source: MPBPVP)
WS: 4.16E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.82 (KowWin est)
Log Kaw used: -8.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.622
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2437
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9561 (weeks )
Biowin4 (Primary Survey Model) : 4.0112 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1172
Biowin6 (MITI Non-Linear Model): 0.9843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9397
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): 0.0167 Pa (0.000125 mm Hg)
Log Koa (Koawin est ): 9.622
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00018
Octanol/air (Koa) model: 0.00103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00646
Mackay model : 0.0142
Octanol/air (Koa) model: 0.076
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.1281 E-12 cm3/molecule-sec
Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.654 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0103 (Junge-Pankow, Mackay avg)
0.076 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 6.221 L/kg (Kow method)
Log Koc: 0.794 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9103 days (HL = 0.1229 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.167 (BCF = 1.47)
Log BAF Arnot-Gobas method (upper trophic) = 0.167 (BAF = 1.47)
log Kow used: 0.82 (estimated)
Volatilization from Water:
Henry LC: 3.54E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.132E+006 hours (8.884E+004 days)
Half-Life from Model Lake : 2.326E+007 hours (9.691E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.00753 7.31 1000
Water 30.6 360 1000
Soil 69.3 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 637 hr