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CAS Num: 005205-11-8
SMILES : O=C(OCC=C(C)C)c(cccc1)c1
CHEM : 2-Buten-1-ol, 3-methyl-, benzoate
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 3.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 269.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00941 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.25 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 38.64
log Kow used: 3.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 126.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-004 atm-m3/mole (1.13E+001 Pa-m3/mole)
Group Method: 3.62E-005 atm-m3/mole (3.67E+000 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: 6.096E-005 atm-m3/mole (6.177E+000 Pa-m3/mole)
VP: 0.00941 mm Hg (source: MPBPVP)
WS: 38.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.63 (KowWin est)
Log Kaw used: -2.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.969
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9592
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9410 (weeks )
Biowin4 (Primary Survey Model) : 3.8071 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5874
Biowin6 (MITI Non-Linear Model): 0.6404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5423
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): 1.28 Pa (0.00963 mm Hg)
Log Koa (Koawin est ): 5.969
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.34E-006
Octanol/air (Koa) model: 2.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.44E-005
Mackay model : 0.000187
Octanol/air (Koa) model: 1.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.2967 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.437 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000136 (Junge-Pankow, Mackay avg)
1.83E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 623.3 L/kg (MCI method)
Log Koc: 2.795 (MCI method)
Koc : 736.8 L/kg (Kow method)
Log Koc: 2.867 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec
Kb Half-Life at pH 8: 74.060 days
Kb Half-Life at pH 7: 2.028 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.065 (BCF = 116 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7544 days (HL = 0.176 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.807 (BCF = 64.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.807 (BAF = 64.19)
log Kow used: 3.63 (estimated)
Volatilization from Water:
Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 23.72 hours
Half-Life from Model Lake : 374.4 hours (15.6 days)
Removal In Wastewater Treatment:
Total removal: 17.83 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 15.99 percent
Total to Air: 1.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0628 0.523 1000
Water 23.5 360 1000
Soil 75.9 720 1000
Sediment 0.555 3.24e+003 0
Persistence Time: 443 hr