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CAS Number: 22781-23-3
SMILES : CNC(=O)Oc1cccc2OC(C)(C)Oc12
CHEM : 1,3-Benzodioxol-4-ol, 2,2-dimethyl-, methylcarbamate
MOL FOR: C11 H13 N1 O4
MOL WT : 223.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.55
Log Kow (Exper. database match) = 1.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.74E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0103 (Modified Grain method)
MP (exp database): 130 deg C
VP (exp database): 3.45E-05 mm Hg (4.60E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000377 mm Hg (25 deg C, exp database VP )
: 0.0503 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1169
log Kow used: 1.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 260 mg/L (25 deg C)
Exper. Ref: USDA PESTICIDE PROPERTIES DATABASE
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.736 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Carbamate Esters, Phenyl
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.58E-011 atm-m3/mole (6.67E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.90E-08 atm-m3/mole (3.95E-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: 1.945E-008 atm-m3/mole (1.971E-003 Pa-m3/mole)
VP: 7.74E-005 mm Hg (source: MPBPVP)
WS: 1.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (exp database)
Log Kaw used: -5.797 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8007
Biowin2 (Non-Linear Model) : 0.9740
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3308 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7201 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4885
Biowin6 (MITI Non-Linear Model): 0.4908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3329
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): 0.0503 Pa (0.000377 mm Hg)
Log Koa (Koawin est ): 7.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.97E-005
Octanol/air (Koa) model: 7.71E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00215
Mackay model : 0.00475
Octanol/air (Koa) model: 0.000616
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.8560 E-12 cm3/molecule-sec
Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00345 (Junge-Pankow, Mackay avg)
0.000616 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.94 L/kg (MCI method)
Log Koc: 1.300 (MCI method)
Koc : 76.06 L/kg (Kow method)
Log Koc: 1.881 (Kow method)
Experimental Log Koc: 2.3 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.467E+000 L/mol-sec
Kb Half-Life at pH 8: 1.240 days
Kb Half-Life at pH 7: 12.405 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.789 (BCF = 6.147 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1966 days (HL = 0.0636 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.630 (BCF = 4.264)
Log BAF Arnot-Gobas method (upper trophic) = 0.630 (BAF = 4.264)
log Kow used: 1.70 (expkow database)
Volatilization from Water:
Henry LC: 3.9E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.243E+004 hours (934.6 days)
Half-Life from Model Lake : 2.448E+005 hours (1.02E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 0.258 10.8 1000
Water 32.5 900 1000
Soil 67.2 1.8e+003 1000
Sediment 0.0927 8.1e+003 0
Persistence Time: 975 hr