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CAS Number: 100-10-7
SMILES : O=Cc(ccc(N(C)C)c1)c1
CHEM : Benzaldehyde, 4-(dimethylamino)-
MOL FOR: C9 H11 N1 O1
MOL WT : 149.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.89
Log Kow (Exper. database match) = 1.81
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.13 (Modified Grain method)
MP (exp database): 74.5 deg C
BP (exp database): 176-177 @ 17 mm Hg deg C
VP (exp database): 3.68E-03 mm Hg (4.91E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0114 mm Hg (25 deg C, exp database VP )
: 1.51 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2177
log Kow used: 1.81 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19328 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.14E-007 atm-m3/mole (2.16E-002 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: 1.443E-006 atm-m3/mole (1.462E-001 Pa-m3/mole)
VP: 0.016 mm Hg (source: MPBPVP)
WS: 2.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (exp database)
Log Kaw used: -5.058 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.868
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7559
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6370 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5411 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6285
Biowin6 (MITI Non-Linear Model): 0.6552
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6571
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): 1.52 Pa (0.0114 mm Hg)
Log Koa (Koawin est ): 6.868
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-006
Octanol/air (Koa) model: 1.81E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-005
Mackay model : 0.000158
Octanol/air (Koa) model: 0.000145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.1944 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.909 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000115 (Junge-Pankow, Mackay avg)
0.000145 (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 : 42.84 L/kg (Kow method)
Log Koc: 1.632 (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 = 0.861 (BCF = 7.265 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7718 days (HL = 0.1691 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.447)
Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.447)
log Kow used: 1.81 (expkow database)
Volatilization from Water:
Henry LC: 2.14E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3343 hours (139.3 days)
Half-Life from Model Lake : 3.657E+004 hours (1524 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.136 1.82 1000
Water 43.4 900 1000
Soil 56.4 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 659 hr