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CAS Number: 52888-80-9
SMILES : c1ccccc1CSC(=O)N(CCC)CCC
CHEM : Prosulfocarb
MOL FOR: C14 H21 N1 O1 S1
MOL WT : 251.39
------------------------------ 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) = 4.23
Log Kow (Exper. database match) = 4.65
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.83E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00644 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 129 @ 0.25 mm Hg deg C
VP (exp database): 5.18E-07 mm Hg (6.91E-005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.484
log Kow used: 4.65 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 13.2 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6852 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocarbamates, Mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.36E-007 atm-m3/mole (9.48E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.30E-08 atm-m3/mole (1.32E-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: 6.432E-006 atm-m3/mole (6.517E-001 Pa-m3/mole)
VP: 4.83E-005 mm Hg (source: MPBPVP)
WS: 2.48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (exp database)
Log Kaw used: -6.275 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8355
Biowin2 (Non-Linear Model) : 0.9044
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6189 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6836 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1047
Biowin6 (MITI Non-Linear Model): 0.1111
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5146
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): 6.91E-005 Pa (5.18E-007 mm Hg)
Log Koa (Koawin est ): 10.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0434
Octanol/air (Koa) model: 0.0207
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.611
Mackay model : 0.777
Octanol/air (Koa) model: 0.623
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.6270 E-12 cm3/molecule-sec
Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.934 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.694 (Junge-Pankow, Mackay avg)
0.623 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3370 L/kg (MCI method)
Log Koc: 3.528 (MCI method)
Koc : 2350 L/kg (Kow method)
Log Koc: 3.371 (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 = 2.735 (BCF = 543.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9778 days (HL = 0.1053 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.653 (BCF = 44.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.653 (BAF = 44.94)
log Kow used: 4.65 (expkow database)
Volatilization from Water:
Henry LC: 1.3E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.141E+004 hours (2975 days)
Half-Life from Model Lake : 7.791E+005 hours (3.246E+004 days)
Removal In Wastewater Treatment:
Total removal: 63.62 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.05 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 0.0715 7.87 1000
Water 12.5 900 1000
Soil 85 1.8e+003 1000
Sediment 2.41 8.1e+003 0
Persistence Time: 1.61e+003 hr