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CAS Number: 131-12-4
SMILES : o(cc1)c(c(OC)c(OC)c2C=C3)c1c2OC3(=O)
CHEM : Pimpinellin
MOL FOR: C13 H10 O5
MOL WT : 246.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000161 (Modified Grain method)
MP (exp database): 119 deg C
Subcooled liquid VP: 1.03E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00137 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 871.1
log Kow used: 1.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.637 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.37E-009 atm-m3/mole (2.40E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.463E-010 atm-m3/mole (4.522E-005 Pa-m3/mole)
VP: 1.2E-006 mm Hg (source: MPBPVP)
WS: 871 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (KowWin est)
Log Kaw used: -7.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.714
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0683
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6790 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8757 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7435
Biowin6 (MITI Non-Linear Model): 0.6996
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8669
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): 0.00137 Pa (1.03E-005 mm Hg)
Log Koa (Koawin est ): 8.714
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00218
Octanol/air (Koa) model: 0.000127
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0731
Mackay model : 0.149
Octanol/air (Koa) model: 0.0101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 212.9392 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.603 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.111 (Junge-Pankow, Mackay avg)
0.0101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 323.6 L/kg (MCI method)
Log Koc: 2.510 (MCI method)
Koc : 81.6 L/kg (Kow method)
Log Koc: 1.912 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.791 (BCF = 6.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6108 days (HL = 0.0245 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.481 (BCF = 3.024)
Log BAF Arnot-Gobas method (upper trophic) = 0.481 (BAF = 3.024)
log Kow used: 1.70 (estimated)
Volatilization from Water:
Henry LC: 2.37E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.876E+005 hours (1.615E+004 days)
Half-Life from Model Lake : 4.229E+006 hours (1.762E+005 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 0.014 1.1 1000
Water 15.1 900 1000
Soil 84.6 1.8e+003 1000
Sediment 0.275 8.1e+003 0
Persistence Time: 1.46e+003 hr