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CAS Number: 67643-70-3
SMILES : CC(=CCCC(C)(C=C)OC(=O)N(C)C)C
CHEM :
MOL FOR: C13 H23 N1 O2
MOL WT : 225.33
------------------------------ 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) = 4.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0118 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57 (Modified Grain method)
Subcooled liquid VP: 0.0131 mm Hg (25 deg C, Mod-Grain method)
: 1.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.872
log Kow used: 4.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.191 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-006 atm-m3/mole (1.92E-001 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: 5.958E-004 atm-m3/mole (6.037E+001 Pa-m3/mole)
VP: 0.0118 mm Hg (source: MPBPVP)
WS: 5.87 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (KowWin est)
Log Kaw used: -4.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5359
Biowin2 (Non-Linear Model) : 0.2881
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4424 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5628 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1916
Biowin6 (MITI Non-Linear Model): 0.1099
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1381
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): 1.75 Pa (0.0131 mm Hg)
Log Koa (Koawin est ): 8.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-006
Octanol/air (Koa) model: 7.62E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-005
Mackay model : 0.000137
Octanol/air (Koa) model: 0.00606
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.9411 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.061 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Fraction sorbed to airborne particulates (phi):
9.97E-005 (Junge-Pankow, Mackay avg)
0.00606 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1052 L/kg (MCI method)
Log Koc: 3.022 (MCI method)
Koc : 1666 L/kg (Kow method)
Log Koc: 3.222 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.114E-011 L/mol-sec
Kb Half-Life at pH 8: 7.053E+008 years
Kb Half-Life at pH 7: 7.053E+009 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.556 (BCF = 359.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1748 days (HL = 0.6686 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.405 (BCF = 254)
Log BAF Arnot-Gobas method (upper trophic) = 2.405 (BAF = 254.2)
log Kow used: 4.38 (estimated)
Volatilization from Water:
Henry LC: 1.89E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 466.5 hours (19.44 days)
Half-Life from Model Lake : 5215 hours (217.3 days)
Removal In Wastewater Treatment:
Total removal: 49.63 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.11 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0228 0.49 1000
Water 18.3 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.07 8.1e+003 0
Persistence Time: 1.04e+003 hr