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CAS Num: 000104-64-3
SMILES : O=COCCCc(cccc1)c1
CHEM : Benzenepropanol, formate
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.63 (Mean VP of Antoine & Grain methods)
BP (exp database): 250 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 465
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.19 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.42E-005 atm-m3/mole (3.46E+000 Pa-m3/mole)
Group Method: 8.10E-006 atm-m3/mole (8.21E-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: 1.264E-005 atm-m3/mole (1.281E+000 Pa-m3/mole)
VP: 0.0272 mm Hg (source: MPBPVP)
WS: 465 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -2.854 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.374
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0263
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9237 (weeks )
Biowin4 (Primary Survey Model) : 3.7761 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6516
Biowin6 (MITI Non-Linear Model): 0.8273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6792
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): 3.55 Pa (0.0266 mm Hg)
Log Koa (Koawin est ): 5.374
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.46E-007
Octanol/air (Koa) model: 5.81E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.06E-005
Mackay model : 6.77E-005
Octanol/air (Koa) model: 4.65E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2451 E-12 cm3/molecule-sec
Half-Life = 1.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.883 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.91E-005 (Junge-Pankow, Mackay avg)
4.65E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 248.4 L/kg (MCI method)
Log Koc: 2.395 (MCI method)
Koc : 179.2 L/kg (Kow method)
Log Koc: 2.253 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
Kb Half-Life at pH 8: 15.304 hours
Kb Half-Life at pH 7: 6.376 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.327 (BCF = 21.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7546 days (HL = 0.0176 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.767 (BCF = 5.848)
Log BAF Arnot-Gobas method (upper trophic) = 0.767 (BAF = 5.848)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 8.1E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 93.93 hours (3.914 days)
Half-Life from Model Lake : 1132 hours (47.17 days)
Removal In Wastewater Treatment:
Total removal: 3.59 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.04 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.11 27.8 1000
Water 25.5 360 1000
Soil 72.1 720 1000
Sediment 0.286 3.24e+003 0
Persistence Time: 459 hr