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CAS Number: 6203-18-5
SMILES : O=CC=Cc(ccc(N(C)C)c1)c1
CHEM : 2-Propenal, 3- 4-(dimethylamino)phenyl -
MOL FOR: C11 H13 N1 O1
MOL WT : 175.23
------------------------------ 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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00374 (Modified Grain method)
VP (Pa, 25 deg C) : 0.498 (Modified Grain method)
Subcooled liquid VP: 0.00618 mm Hg (25 deg C, Mod-Grain method)
: 0.824 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1147
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11992 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-008 atm-m3/mole (2.58E-003 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: 7.518E-007 atm-m3/mole (7.618E-002 Pa-m3/mole)
VP: 0.00374 mm Hg (source: MPBPVP)
WS: 1.15E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -5.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7435
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5795 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5036 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5635
Biowin6 (MITI Non-Linear Model): 0.4868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8041
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): 0.824 Pa (0.00618 mm Hg)
Log Koa (Koawin est ): 7.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.64E-006
Octanol/air (Koa) model: 2.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000131
Mackay model : 0.000291
Octanol/air (Koa) model: 0.00188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.5836 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 241.1676 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.538 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000211 (Junge-Pankow, Mackay avg)
0.00188 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.87 L/kg (MCI method)
Log Koc: 1.298 (MCI method)
Koc : 54.56 L/kg (Kow method)
Log Koc: 1.737 (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 = 0.984 (BCF = 9.632 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5838 days (HL = 0.2607 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.783)
Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.783)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.039E+004 hours (1266 days)
Half-Life from Model Lake : 3.317E+005 hours (1.382E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 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 0.057 1.07 1000
Water 35.6 900 1000
Soil 64.3 1.8e+003 1000
Sediment 0.102 8.1e+003 0
Persistence Time: 798 hr