This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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