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CAS Num: 072379-31-8

SMILES : CC(=O)CCc(cc1)ccc1O

CHEM : Oils, Rubus idaeus

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) = 1.48

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 280.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000716 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0954 (Modified Grain method)

Subcooled liquid VP: 0.00201 mm Hg (25 deg C, Mod-Grain method)

: 0.268 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.346e+004

log Kow used: 1.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22930 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.53E-010 atm-m3/mole (5.60E-005 Pa-m3/mole)

Group Method: 1.44E-010 atm-m3/mole (1.46E-005 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: 1.149E-008 atm-m3/mole (1.165E-003 Pa-m3/mole)

VP: 0.000716 mm Hg (source: MPBPVP)

WS: 1.35E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.48 (KowWin est)

Log Kaw used: -7.646 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.126

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8467

Biowin2 (Non-Linear Model) : 0.8468

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7953 (weeks )

Biowin4 (Primary Survey Model) : 3.5598 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4326

Biowin6 (MITI Non-Linear Model): 0.4780

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0322

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): 0.268 Pa (0.00201 mm Hg)

Log Koa (Koawin est ): 9.126

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.12E-005

Octanol/air (Koa) model: 0.000328

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000404

Mackay model : 0.000895

Octanol/air (Koa) model: 0.0256

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.3494 E-12 cm3/molecule-sec

Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.830 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000649 (Junge-Pankow, Mackay avg)

0.0256 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 216.7 L/kg (MCI method)

Log Koc: 2.336 (MCI method)

Koc : 127.7 L/kg (Kow method)

Log Koc: 2.106 (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 = 0.646 (BCF = 4.425 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4063 days (HL = 0.03924 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.427 (BCF = 2.672)

Log BAF Arnot-Gobas method (upper trophic) = 0.427 (BAF = 2.672)

log Kow used: 1.48 (estimated)

Volatilization from Water:

Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.21E+006 hours (2.171E+005 days)

Half-Life from Model Lake : 5.684E+007 hours (2.368E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.87 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 0.00256 5.66 1000

Water 17.7 360 1000

Soil 82.1 720 1000

Sediment 0.179 3.24e+003 0

Persistence Time: 762 hr

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