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CAS Number: 65907-30-4
SMILES : c1ccc2CC(C)(C)Oc2c1OC(=O)N(C)SN(C)C(=O)OCCCC
CHEM : N-Thio-(N'-Me-O-Bu-carbamyl)carbofuran
MOL FOR: C18 H26 N2 O5 S1
MOL WT : 382.48
------------------------------ 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) = 4.43
Log Kow (Exper. database match) = 4.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000233 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): >250 @ 760 mm Hg deg C
VP (exp database): 2.93E-08 mm Hg (3.91E-006 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3805
log Kow used: 4.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 11 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3566 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.92E-009 atm-m3/mole (8.03E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.34E-09 atm-m3/mole (1.36E-004 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: 2.315E-006 atm-m3/mole (2.345E-001 Pa-m3/mole)
VP: 1.75E-006 mm Hg (source: MPBPVP)
WS: 0.381 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (exp database)
Log Kaw used: -7.261 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6765
Biowin2 (Non-Linear Model) : 0.6279
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3072 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4201 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0436
Biowin6 (MITI Non-Linear Model): 0.0056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3658
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): 3.91E-006 Pa (2.93E-008 mm Hg)
Log Koa (Koawin est ): 11.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.768
Octanol/air (Koa) model: 0.224
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.965
Mackay model : 0.984
Octanol/air (Koa) model: 0.947
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.9710 E-12 cm3/molecule-sec
Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.975 (Junge-Pankow, Mackay avg)
0.947 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.676E+004 L/kg (MCI method)
Log Koc: 4.224 (MCI method)
Koc : 2903 L/kg (Kow method)
Log Koc: 3.463 (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 = 2.768 (BCF = 586.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6015 days (HL = 3.995 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.091 (BCF = 1233)
Log BAF Arnot-Gobas method (upper trophic) = 3.107 (BAF = 1279)
log Kow used: 4.70 (expkow database)
Volatilization from Water:
Henry LC: 1.34E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.545E+005 hours (3.56E+004 days)
Half-Life from Model Lake : 9.322E+006 hours (3.884E+005 days)
Removal In Wastewater Treatment:
Total removal: 65.98 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.39 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 0.00889 6.76 1000
Water 9.87 900 1000
Soil 80.6 1.8e+003 1000
Sediment 9.53 8.1e+003 0
Persistence Time: 1.98e+003 hr