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CAS Number: 87130-20-9
SMILES : c1c(OCC)c(OCC)ccc1NC(=O)OC(C)C
CHEM : Carbamic acid, (3,4-diethoxyphenyl)-, 1-methylethyl ester
MOL FOR: C14 H21 N1 O4
MOL WT : 267.33
------------------------------ 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) = 3.29
Log Kow (Exper. database match) = 2.91
Exper. Ref: TAKAHASHI,K ET AL. (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 344.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.34E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00446 (Modified Grain method)
MP (exp database): 100.3 deg C
VP (exp database): 6.30E-05 mm Hg (8.40E-003 Pa) at 20 deg C
Subcooled liquid VP: 0.00035 mm Hg (20 deg C, exp database VP )
: 0.0467 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 61.91
log Kow used: 2.91 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 26.6 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6378 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.37E-010 atm-m3/mole (2.40E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.33E-07 atm-m3/mole (8.44E-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: 1.898E-007 atm-m3/mole (1.923E-002 Pa-m3/mole)
VP: 3.34E-005 mm Hg (source: MPBPVP)
WS: 61.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (exp database)
Log Kaw used: -4.468 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.378
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9636
Biowin2 (Non-Linear Model) : 0.9912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4455 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8099 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3383
Biowin6 (MITI Non-Linear Model): 0.2829
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4737
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): 0.0467 Pa (0.00035 mm Hg)
Log Koa (Koawin est ): 7.378
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.43E-005
Octanol/air (Koa) model: 5.86E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00232
Mackay model : 0.00512
Octanol/air (Koa) model: 0.000469
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.9934 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.578 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00372 (Junge-Pankow, Mackay avg)
0.000469 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 304.1 L/kg (MCI method)
Log Koc: 2.483 (MCI method)
Koc : 348.7 L/kg (Kow method)
Log Koc: 2.542 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.920E-004 L/mol-sec
Kb Half-Life at pH 8: 114.391 years
Kb Half-Life at pH 7: 1143.910 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.587 (BCF = 38.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0346 days (HL = 0.09233 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.414 (BCF = 25.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.414 (BAF = 25.92)
log Kow used: 2.91 (expkow database)
Volatilization from Water:
Henry LC: 8.33E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1151 hours (47.95 days)
Half-Life from Model Lake : 1.269E+004 hours (528.8 days)
Removal In Wastewater Treatment:
Total removal: 5.04 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.87 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0558 1.16 1000
Water 20.3 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.348 8.1e+003 0
Persistence Time: 995 hr