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CAS Number: 2398-96-1

SMILES : O(c(ccc(c1ccc2)c2)c1)C(N(c(cccc3C)c3)C)=S

CHEM : Carbamothioic acid, methyl(3-methylphenyl)-, o-2-naphthalenyl ester

MOL FOR: C19 H17 N1 O1 S1

MOL WT : 307.41

------------------------------ 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) = 5.81

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

Boiling Pt (deg C): 438.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 169.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.75E-005 (Modified Grain method)

MP (exp database): 111 deg C

Subcooled liquid VP: 9.22E-007 mm Hg (25 deg C, Mod-Grain method)

: 0.000123 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1212

log Kow used: 5.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0012209 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocarbamates, Mono

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

Bond Method : 5.10E-007 atm-m3/mole (5.17E-002 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: 4.372E-007 atm-m3/mole (4.430E-002 Pa-m3/mole)

VP: 1.31E-007 mm Hg (source: MPBPVP)

WS: 0.121 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.81 (KowWin est)

Log Kaw used: -4.681 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.491

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7354

Biowin2 (Non-Linear Model) : 0.5572

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3983 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5293 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1136

Biowin6 (MITI Non-Linear Model): 0.0136

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6650

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): 0.000123 Pa (9.22E-007 mm Hg)

Log Koa (Koawin est ): 10.491

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

Mackay model : 0.0244

Octanol/air (Koa) model: 0.0076

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.468

Mackay model : 0.661

Octanol/air (Koa) model: 0.378

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 401.4008 E-12 cm3/molecule-sec

Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.186 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.565 (Junge-Pankow, Mackay avg)

0.378 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.436E+004 L/kg (MCI method)

Log Koc: 4.157 (MCI method)

Koc : 2.83E+004 L/kg (Kow method)

Log Koc: 4.452 (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 = 3.501 (BCF = 3168 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7986 days (HL = 6.289 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.324 (BCF = 2109)

Log BAF Arnot-Gobas method (upper trophic) = 3.646 (BAF = 4423)

log Kow used: 5.81 (estimated)

Volatilization from Water:

Henry LC: 5.1E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2015 hours (83.94 days)

Half-Life from Model Lake : 2.212E+004 hours (921.9 days)

Removal In Wastewater Treatment:

Total removal: 91.15 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.38 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 0.0253 0.64 1000

Water 15 900 1000

Soil 72.8 1.8e+003 1000

Sediment 12.1 8.1e+003 0

Persistence Time: 1.2e+003 hr

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