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CAS Number: 51-79-6
SMILES : O=C(OCC)N
CHEM : Carbamic acid, ethyl ester
MOL FOR: C3 H7 N1 O2
MOL WT : 89.09
------------------------------ 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) = -0.02
Log Kow (Exper. database match) = -0.15
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 117.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.415 (Modified Grain method)
VP (Pa, 25 deg C) : 55.3 (Modified Grain method)
MP (exp database): 49 deg C
BP (exp database): 185 deg C
VP (exp database): 2.62E-01 mm Hg (3.49E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.453 mm Hg (25 deg C, exp database VP )
: 60.3 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.68e+005
log Kow used: -0.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.8e+005 mg/L (15 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6808e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.25E-008 atm-m3/mole (5.32E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 6.43E-08 atm-m3/mole (6.52E-003 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: 2.896E-007 atm-m3/mole (2.934E-002 Pa-m3/mole)
VP: 0.415 mm Hg (source: MPBPVP)
WS: 1.68E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.15 (exp database)
Log Kaw used: -5.580 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.430
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7847
Biowin2 (Non-Linear Model) : 0.9401
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9556 (weeks )
Biowin4 (Primary Survey Model) : 3.9128 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4534
Biowin6 (MITI Non-Linear Model): 0.6945
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7825
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): 60.4 Pa (0.453 mm Hg)
Log Koa (Koawin est ): 5.430
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.97E-008
Octanol/air (Koa) model: 6.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-006
Mackay model : 3.97E-006
Octanol/air (Koa) model: 5.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3505 E-12 cm3/molecule-sec
Half-Life = 1.455 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.462 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.88E-006 (Junge-Pankow, Mackay avg)
5.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.13 L/kg (MCI method)
Log Koc: 1.084 (MCI method)
Koc : 5.749 L/kg (Kow method)
Log Koc: 0.760 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.602E-005 L/mol-sec
Kb Half-Life at pH 8: 332.653 years
Kb Half-Life at pH 7: 3326.534 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.3189 days (HL = 0.004798 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9067)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9067)
log Kow used: -0.15 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8595 hours (358.1 days)
Half-Life from Model Lake : 9.385E+004 hours (3910 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 0.93 34.9 1000
Water 32.2 360 1000
Soil 66.8 720 1000
Sediment 0.0755 3.24e+003 0
Persistence Time: 537 hr