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CAS Num: 000104-57-4
SMILES : O=COCc(cccc1)c1
CHEM : Formic acid, phenylmethyl ester
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 197.78 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 203 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4257
log Kow used: 1.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1594.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-005 atm-m3/mole (1.96E+000 Pa-m3/mole)
Group Method: 2.62E-006 atm-m3/mole (2.66E-001 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: 1.305E-005 atm-m3/mole (1.322E+000 Pa-m3/mole)
VP: 0.31 mm Hg (source: MPBPVP)
WS: 4.26E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (KowWin est)
Log Kaw used: -3.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9850
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0605 (weeks )
Biowin4 (Primary Survey Model) : 3.8852 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6362
Biowin6 (MITI Non-Linear Model): 0.8202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7416
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 38 Pa (0.285 mm Hg)
Log Koa (Koawin est ): 4.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E-008
Octanol/air (Koa) model: 1.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.85E-006
Mackay model : 6.32E-006
Octanol/air (Koa) model: 8.4E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.3395 E-12 cm3/molecule-sec
Half-Life = 1.687 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.246 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.58E-006 (Junge-Pankow, Mackay avg)
8.4E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.79 L/kg (MCI method)
Log Koc: 1.874 (MCI method)
Koc : 50.79 L/kg (Kow method)
Log Koc: 1.706 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.965E+001 L/mol-sec
Kb Half-Life at pH 8: 3.878 hours
Kb Half-Life at pH 7: 1.616 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.679 (BCF = 4.774 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2109 days (HL = 0.006153 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.182 (BCF = 1.519)
Log BAF Arnot-Gobas method (upper trophic) = 0.182 (BAF = 1.519)
log Kow used: 1.53 (estimated)
Volatilization from Water:
Henry LC: 2.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 261.9 hours (10.91 days)
Half-Life from Model Lake : 2955 hours (123.1 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.67 40.5 1000
Water 28.4 360 1000
Soil 68.8 720 1000
Sediment 0.138 3.24e+003 0
Persistence Time: 451 hr