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CAS Number: 27451-36-1
SMILES : C(#N)CC(O)C=C
CHEM : 4-PENTENENITRILE, 3-HYDROXY-
MOL FOR: C5 H7 N1 O1
MOL WT : 97.12
------------------------------ 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) = -0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.89 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0699 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.32 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.281e+005
log Kow used: -0.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4336e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-009 atm-m3/mole (1.97E-004 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: 6.973E-008 atm-m3/mole (7.065E-003 Pa-m3/mole)
VP: 0.0699 mm Hg (source: MPBPVP)
WS: 1.28E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.35 (KowWin est)
Log Kaw used: -7.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.748
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1670
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0621 (weeks )
Biowin4 (Primary Survey Model) : 3.7719 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6733
Biowin6 (MITI Non-Linear Model): 0.7982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6084
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): 8.37 Pa (0.0628 mm Hg)
Log Koa (Koawin est ): 6.748
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.58E-007
Octanol/air (Koa) model: 1.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-005
Mackay model : 2.87E-005
Octanol/air (Koa) model: 0.00011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4731 E-12 cm3/molecule-sec
Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.672 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.08E-005 (Junge-Pankow, Mackay avg)
0.00011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.181 L/kg (MCI method)
Log Koc: 0.339 (MCI method)
Koc : 5.155 L/kg (Kow method)
Log Koc: 0.712 (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) = -1.6706 days (HL = 0.02135 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9151)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9151)
log Kow used: -0.35 (estimated)
Volatilization from Water:
Henry LC: 1.95E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.959E+005 hours (1.233E+004 days)
Half-Life from Model Lake : 3.228E+006 hours (1.345E+005 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 0.0424 6.64 1000
Water 36.9 360 1000
Soil 63 720 1000
Sediment 0.0708 3.24e+003 0
Persistence Time: 577 hr