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CAS Number:

SMILES : CCOC(=O)CC(C)NC(=O)NC1CC(CCC1C(C)C)C

CHEM : ethyl 3-{[(2-isopropyl-5-methylcyclohexyl)carbamoyl]amino}butanoate

MOL FOR: C17 H32 N2 O3

MOL WT : 312.46

------------------------------ 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) = 4.33

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 406.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 151.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.01E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.02E-005 (Modified Grain method)

Subcooled liquid VP: 5.79E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000772 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.079

log Kow used: 4.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 47.162 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Substituted Ureas

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.53E-011 atm-m3/mole (5.61E-006 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: 5.952E-008 atm-m3/mole (6.031E-003 Pa-m3/mole)

VP: 3.01E-007 mm Hg (source: MPBPVP)

WS: 2.08 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.33 (KowWin est)

Log Kaw used: -8.646 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.976

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7730

Biowin2 (Non-Linear Model) : 0.9341

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6489 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6259 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2224

Biowin6 (MITI Non-Linear Model): 0.0488

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0887

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): 0.000772 Pa (5.79E-006 mm Hg)

Log Koa (Koawin est ): 12.976

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00389

Octanol/air (Koa) model: 2.32

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.123

Mackay model : 0.237

Octanol/air (Koa) model: 0.995

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.6744 E-12 cm3/molecule-sec

Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.235 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.18 (Junge-Pankow, Mackay avg)

0.995 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 406.5 L/kg (MCI method)

Log Koc: 2.609 (MCI method)

Koc : 732.8 L/kg (Kow method)

Log Koc: 2.865 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec

Kb Half-Life at pH 8: 1.303 years

Kb Half-Life at pH 7: 13.034 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.524 (BCF = 334.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8048 days (HL = 0.01567 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)

log Kow used: 4.33 (estimated)

Volatilization from Water:

Henry LC: 5.53E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.871E+007 hours (7.798E+005 days)

Half-Life from Model Lake : 2.042E+008 hours (8.507E+006 days)

Removal In Wastewater Treatment:

Total removal: 46.89 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 46.44 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 0.000495 6.47 1000

Water 12.9 900 1000

Soil 86.8 1.8e+003 1000

Sediment 0.29 8.1e+003 0

Persistence Time: 1.78e+003 hr

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