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CAS Number: 55285-14-8
SMILES : c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC
CHEM : Carbamic acid, [(dibutylamino)thio]methyl-, 2,3-dihydro-2,2-dimethyl-
7-
MOL FOR: C20 H32 N2 O3 S1
MOL WT : 380.55
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.98E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000106 (Modified Grain method)
MP (exp database): < 25 deg C
VP (exp database): 3.07E-07 mm Hg (4.09E-005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07041
log Kow used: 5.57 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.3 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.6917 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.24E-009 atm-m3/mole (2.27E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.12E-07 atm-m3/mole (5.19E-002 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: 5.675E-006 atm-m3/mole (5.750E-001 Pa-m3/mole)
VP: 7.98E-007 mm Hg (source: MPBPVP)
WS: 0.0704 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.57 (KowWin est)
Log Kaw used: -4.679 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.249
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7859
Biowin2 (Non-Linear Model) : 0.9164
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6098 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6920 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1104
Biowin6 (MITI Non-Linear Model): 0.0213
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6056
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): 4.09E-005 Pa (3.07E-007 mm Hg)
Log Koa (Koawin est ): 10.249
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0733
Octanol/air (Koa) model: 0.00436
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.726
Mackay model : 0.854
Octanol/air (Koa) model: 0.258
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.8338 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.429 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.79 (Junge-Pankow, Mackay avg)
0.258 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.196E+004 L/kg (MCI method)
Log Koc: 4.078 (MCI method)
Koc : 8361 L/kg (Kow method)
Log Koc: 3.922 (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 = 3.343 (BCF = 2205 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9811 days (HL = 9.575 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.490 (BCF = 3090)
Log BAF Arnot-Gobas method (upper trophic) = 3.854 (BAF = 7148)
log Kow used: 5.57 (estimated)
Volatilization from Water:
Henry LC: 5.12E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2233 hours (93.03 days)
Half-Life from Model Lake : 2.452E+004 hours (1022 days)
Removal In Wastewater Treatment:
Total removal: 89.10 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.35 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 0.175 4.86 1000
Water 15.2 900 1000
Soil 74.3 1.8e+003 1000
Sediment 10.3 8.1e+003 0
Persistence Time: 1.2e+003 hr